(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-[(naphthalen-1-ylmethyl)amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 465313
• 分子式: C33H39N5O
• 平均质量: 521.69566
• 单一同位素质量: 521.31546089
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c2c(ccc1)cccc2)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1cccc2c1cccc2)CC
• InChI: InChI=1S/C33H39N5O/c1-3-37(4-2)30-16-14-25(15-17-30)23-38-24-29(19-32(38)33(39)36-21-26-9-8-18-34-20-26)35-22-28-12-7-11-27-10-5-6-13-31(27)28/h5-18,20,29,32,35H,3-4,19,21-24H2,1-2H3,(H,36,39)/t29-,32-/m0/s1
• InChIKey: JUPXNGKOFHTKOO-NYDCQLBNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-[(naphthalen-1-ylmethyl)amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-[(naphthalen-1-ylmethyl)amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(diethylamino)benzyl]-4-[(1-naphthylmethyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.146635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9424239
• LogD (pH = 7.4): 2.524108
• Log P: 4.6475244
• 摩尔折射率: 159.8848 cm^3
• 极化性: 62.988274 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.52
• LOG S: -5.21
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8