(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(naphthalen-1-ylmethyl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 665485
• 分子式: C26H30ClN3O
• 平均质量: 435.9889
• 单一同位素质量: 435.20774028
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NCc1c2c(ccc1)cccc2)Cc1c(Cl)cccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1cccc2c1cccc2)C
• InChI: InChI=1S/C26H30ClN3O/c1-18(2)29-26(31)25-14-22(17-30(25)16-21-9-4-6-13-24(21)27)28-15-20-11-7-10-19-8-3-5-12-23(19)20/h3-13,18,22,25,28H,14-17H2,1-2H3,(H,29,31)/t22-,25-/m0/s1
• InChIKey: JJXBNYBBYWWTCR-DHLKQENFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(naphthalen-1-ylmethyl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-isopropyl-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chlorobenzyl)-N-isopropyl-4-[(1-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.937234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4939566
• LogD (pH = 7.4): 2.5847685
• Log P: 4.6964917
• 摩尔折射率: 127.4755 cm^3
• 极化性: 51.285748 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 5.46
• LOG S: -4.05
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6