(2S,4S)-4-[(naphthalen-1-ylmethyl)amino]-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 836430
• 分子式: C31H32N4O
• 平均质量: 476.61198
• 单一同位素质量: 476.25761166
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c2c(ccc1)cccc2)C/C=C/c1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C/C=C/c1ccccc1)NCc1cccc2c1cccc2)NCc1cccnc1
• InChI: InChI=1S/C31H32N4O/c36-31(34-21-25-11-7-17-32-20-25)30-19-28(23-35(30)18-8-12-24-9-2-1-3-10-24)33-22-27-15-6-14-26-13-4-5-16-29(26)27/h1-17,20,28,30,33H,18-19,21-23H2,(H,34,36)/b12-8+/t28-,30-/m0/s1
• InChIKey: OIPLWPXLYYLDLA-DLUMFLDZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(naphthalen-1-ylmethyl)amino]-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(naphthalen-1-ylmethyl)amino]-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(1-naphthylmethyl)amino]-1-[(2E)-3-phenyl-2-propen-1-yl]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.267386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.152294
• LogD (pH = 7.4): 2.3227088
• Log P: 4.4357805
• 摩尔折射率: 146.2776 cm^3
• 极化性: 58.03102 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.92
• LOG S: -4.72
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9