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

• ChemBase编号: 641013
• 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)C1CCCC1)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C22H29N5O4/c1-30-18-9-7-15(8-10-18)12-23-21(28)20-11-17(13-26(20)16-5-3-4-6-16)27-14-19(24-25-27)22(29)31-2/h7-10,14,16-17,20H,3-6,11-13H2,1-2H3,(H,23,28)/t17-,20-/m0/s1
• InChIKey: YGYOVTHTNRZJPP-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.702222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.150572
• LogD (pH = 7.4): 1.596707
• Log P: 2.2045805
• 摩尔折射率: 125.5952 cm^3
• 极化性: 44.377487 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.63
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6