(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-({[4-(propan-2-yl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 446646
• 分子式: C25H34ClN3O2
• 平均质量: 444.00936
• 单一同位素质量: 443.23395502
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1ccc(cc1)C(C)C)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H34ClN3O2/c1-18(2)20-10-8-19(9-11-20)15-28-22-14-24(25(30)27-12-13-31-3)29(17-22)16-21-6-4-5-7-23(21)26/h4-11,18,22,24,28H,12-17H2,1-3H3,(H,27,30)/t22-,24+/m1/s1
• InChIKey: LZIHNVMTDLPJJO-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-({[4-(propan-2-yl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-chlorophenyl)methyl]-4-{[(4-isopropylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-chlorobenzyl)-4-[(4-isopropylbenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 5.17
• LOG S: -4.15
• 极化表面积: 53.6 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.854477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98341334
• LogD (pH = 7.4): 2.2510715
• Log P: 4.1316657
• 摩尔折射率: 127.0922 cm^3
• 极化性: 49.871025 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10