(2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 379904
• 分子式: C27H29ClN4O
• 平均质量: 460.99836
• 单一同位素质量: 460.20298925
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1cc(Cl)ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: Clc1cccc(c1)CN[C@@H]1CN([C@@H](C1)C(=O)NCc1cccnc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H29ClN4O/c28-23-9-3-5-19(11-23)16-30-24-14-26(27(33)31-17-20-6-4-10-29-15-20)32(18-24)25-12-21-7-1-2-8-22(21)13-25/h1-11,15,24-26,30H,12-14,16-18H2,(H,31,33)/t24-,26-/m0/s1
• InChIKey: IAQLBRSNVFPZHP-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3-chlorobenzyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.638887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45623478
• LogD (pH = 7.4): 2.1218367
• Log P: 3.8287494
• 摩尔折射率: 132.0484 cm^3
• 极化性: 51.542873 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.98
• LOG S: -4.79
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7