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

• ChemBase编号: 683763
• 分子式: C34H41N5O2
• 平均质量: 551.72164
• 单一同位素质量: 551.32602558
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c2c(c(cc1)OC)cccc2)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1ccc(c2c1cccc2)OC)CC
• InChI: InChI=1S/C34H41N5O2/c1-4-38(5-2)29-15-12-25(13-16-29)23-39-24-28(19-32(39)34(40)37-21-26-9-8-18-35-20-26)36-22-27-14-17-33(41-3)31-11-7-6-10-30(27)31/h6-18,20,28,32,36H,4-5,19,21-24H2,1-3H3,(H,37,40)/t28-,32-/m0/s1
• InChIKey: SOPATXGEKHVFAR-IUDBTDONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.077416
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7885412
• LogD (pH = 7.4): 2.3960798
• Log P: 4.4898534
• 摩尔折射率: 166.348 cm^3
• 极化性: 65.47343 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.44
• LOG S: -5.21
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8