(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 620209
• 分子式: C29H32ClN3O3
• 平均质量: 506.03568
• 单一同位素质量: 505.21321958
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc(ccc1)C)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1cccc(c1)C)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H32ClN3O3/c1-20-3-2-4-23(13-20)16-32-25-15-26(33(18-25)17-22-5-8-24(30)9-6-22)29(34)31-12-11-21-7-10-27-28(14-21)36-19-35-27/h2-10,13-14,25-26,32H,11-12,15-19H2,1H3,(H,31,34)/t25-,26-/m0/s1
• InChIKey: VMKZZWBHLKDVNF-UIOOFZCWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorobenzyl)-4-[(3-methylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.658763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9307098
• LogD (pH = 7.4): 3.199855
• Log P: 5.083421
• 摩尔折射率: 142.0336 cm^3
• 极化性: 55.705967 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.61
• LOG S: -5.0
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9