methyl 1-[(3S,5S)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5-{[(4-methoxyphenyl)methyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 380241
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(CC2=CC[C@@H]3C([C@H]2C3)(C)C)C1)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1C[C@@H](CN1CC1=CC[C@H]2C[C@@H]1C2(C)C)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C27H35N5O4/c1-27(2)19-8-7-18(22(27)11-19)14-31-15-20(32-16-23(29-30-32)26(34)36-4)12-24(31)25(33)28-13-17-5-9-21(35-3)10-6-17/h5-7,9-10,16,19-20,22,24H,8,11-15H2,1-4H3,(H,28,33)/t19-,20-,22-,24-/m0/s1
• InChIKey: ZBQMBRDOEOOXOH-QDNNMPSSSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5-{[(4-methoxyphenyl)methyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5-{[(4-methoxyphenyl)methyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3S,5S)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5-{[(4-methoxybenzyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.84279
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8227673
• LogD (pH = 7.4): 2.4898064
• Log P: 2.889346
• 摩尔折射率: 147.4177 cm^3
• 极化性: 52.592888 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 5.22
• LOG S: -4.41
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7