(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 391964
• 分子式: C26H39N5O
• 平均质量: 437.62076
• 单一同位素质量: 437.31546089
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1ccc(N(C)C)cc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NC)NCc1ccc(cc1)N(C)C)CC
• InChI: InChI=1S/C26H39N5O/c1-6-30(7-2)24-14-10-21(11-15-24)18-31-19-22(16-25(31)26(32)27-3)28-17-20-8-12-23(13-9-20)29(4)5/h8-15,22,25,28H,6-7,16-19H2,1-5H3,(H,27,32)/t22-,25-/m0/s1
• InChIKey: FGIQAKKADYCMMJ-DHLKQENFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(diethylamino)benzyl]-4-{[4-(dimethylamino)benzyl]amino}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.669859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40534458
• LogD (pH = 7.4): 1.2916423
• Log P: 3.259291
• 摩尔折射率: 135.4075 cm^3
• 极化性: 51.537193 Å^3
• 极化表面积: 50.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.12
• LOG S: -4.01
• 极化表面积: 50.85 Å^2
• 可自由旋转的化学键: 6