[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(5-methyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 675753
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)c2[nH]c3c(c2)cc(cc3)C)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1cc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H32N4O2/c1-15-5-6-19-16(9-15)10-20(22-19)21(27)25-12-17(18(13-25)14-26)11-24(4)8-7-23(2)3/h5-6,9-10,17-18,22,26H,7-8,11-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: SMFQSTOIRZTHKA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(5-methyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(5-methyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(5-methyl-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 12.58959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8010285
• LogD (pH = 7.4): -1.1852207
• Log P: 0.87631315
• 摩尔折射率: 110.8249 cm^3
• 极化性: 43.34751 Å^3
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.93
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 7