methyl 4-({[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase编号: 463683
• 分子式: C27H29ClN4O3
• 平均质量: 492.99716
• 单一同位素质量: 492.19281849
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(C(=O)OC)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN[C@@H]1CN([C@@H](C1)C(=O)NCc1cccnc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C27H29ClN4O3/c1-35-27(34)22-8-4-19(5-9-22)15-30-24-13-25(26(33)31-16-21-3-2-12-29-14-21)32(18-24)17-20-6-10-23(28)11-7-20/h2-12,14,24-25,30H,13,15-18H2,1H3,(H,31,33)/t24-,25-/m0/s1
• InChIKey: RGIZMWPPNOUUMD-DQEYMECFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate
• 别名: methyl 4-{[((3S,5S)-1-(4-chlorobenzyl)-5-{[(3-pyridinylmethyl)amino]carbonyl}-3-pyrrolidinyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.409268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3124875
• LogD (pH = 7.4): 1.8519636
• Log P: 3.4439096
• 摩尔折射率: 136.3389 cm^3
• 极化性: 53.15502 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.8
• LOG S: -4.43
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9