(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 693658
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(N(C)C)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H32N4O/c1-25-24(29)23-14-20(26-15-17-8-10-21(11-9-17)27(2)3)16-28(23)22-12-18-6-4-5-7-19(18)13-22/h4-11,20,22-23,26H,12-16H2,1-3H3,(H,25,29)/t20-,23+/m1/s1
• InChIKey: QEPPMAPUCYTRNS-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[4-(dimethylamino)benzyl]amino}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.877401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72023445
• LogD (pH = 7.4): 0.8522179
• Log P: 2.8259478
• 摩尔折射率: 119.2165 cm^3
• 极化性: 45.827637 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -3.68
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5