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

• ChemBase编号: 552436
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)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)c1cccc2c1ccn2C
• InChI: InChI=1S/C21H32N4O2/c1-22(2)10-11-23(3)12-16-13-25(14-17(16)15-26)21(27)19-6-5-7-20-18(19)8-9-24(20)4/h5-9,16-17,26H,10-15H2,1-4H3/t16-,17-/m1/s1
• InChIKey: FGPWLZBJANKWLP-IAGOWNOFSA-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-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(1-methylindole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(1-methyl-1H-indol-4-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: 43.34258 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