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

• ChemBase编号: 414204
• 分子式: C30H39N5O
• 平均质量: 485.66356
• 单一同位素质量: 485.31546089
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1cc(ccc1)C)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1cccc(c1)C)CC
• InChI: InChI=1S/C30H39N5O/c1-4-34(5-2)28-13-11-24(12-14-28)21-35-22-27(32-19-25-9-6-8-23(3)16-25)17-29(35)30(36)33-20-26-10-7-15-31-18-26/h6-16,18,27,29,32H,4-5,17,19-22H2,1-3H3,(H,33,36)/t27-,29-/m0/s1
• InChIKey: BHWPPLOAPAHADV-YTMVLYRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0782175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5139313
• LogD (pH = 7.4): 2.2754188
• Log P: 4.171469
• 摩尔折射率: 148.4758 cm^3
• 极化性: 57.18623 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.84
• LOG S: -4.97
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8