(2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 855312
• 分子式: C31H33N3O
• 平均质量: 463.61322
• 单一同位素质量: 463.26236269
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C31H33N3O/c1-2-32-31(35)30-19-28(22-34(30)21-27-13-8-12-26-11-6-7-14-29(26)27)33-20-23-15-17-25(18-16-23)24-9-4-3-5-10-24/h3-18,28,30,33H,2,19-22H2,1H3,(H,32,35)/t28-,30+/m1/s1
• InChIKey: LIOBWXPVAUGKBN-DGPALRBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-biphenylylmethyl)amino]-N-ethyl-1-(1-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.86998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8881773
• LogD (pH = 7.4): 3.5014253
• Log P: 5.323097
• 摩尔折射率: 143.3881 cm^3
• 极化性: 58.71664 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.33
• LOG S: -5.38
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7