[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(1-methyl-1H-indole-6-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 389299
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)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)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C21H32N4O2/c1-22(2)9-10-23(3)12-18-13-25(14-19(18)15-26)21(27)17-6-5-16-7-8-24(4)20(16)11-17/h5-8,11,18-19,26H,9-10,12-15H2,1-4H3/t18-,19-/m1/s1
• InChIKey: SLNOVGFSUAYNCW-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(1-methyl-1H-indole-6-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(1-methylindole-6-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(1-methyl-1H-indol-6-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.010775
• LogD (pH = 7.4): -1.3949648
• Log P: 0.66656667
• 摩尔折射率: 110.8029 cm^3
• 极化性: 43.340275 Å^3
• 极化表面积: 51.95 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: 1
• Log P: -0.05
• LOG S: -3.18
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 7