methyl 1-[(3S,5S)-5-{[(4-methoxyphenyl)methyl]carbamoyl}-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 327040
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C22H29N5O4/c1-15(2)9-10-26-13-17(27-14-19(24-25-27)22(29)31-4)11-20(26)21(28)23-12-16-5-7-18(30-3)8-6-16/h5-9,14,17,20H,10-13H2,1-4H3,(H,23,28)/t17-,20-/m0/s1
• InChIKey: ZKOXLBBHMASGMS-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.748801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7379723
• LogD (pH = 7.4): 2.0760179
• Log P: 2.2111247
• 摩尔折射率: 128.3002 cm^3
• 极化性: 44.851692 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: 3.76
• LOG S: -4.03
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7