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

• ChemBase编号: 647812
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCN(C)C)C)Cc1c2ccn(c2ccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)Cc1cccc2c1ccn2C
• InChI: InChI=1S/C21H34N4O/c1-22(2)10-11-23(3)12-18-14-25(15-19(18)16-26)13-17-6-5-7-21-20(17)8-9-24(21)4/h5-9,18-19,26H,10-16H2,1-4H3/t18-,19-/m1/s1
• InChIKey: FEKWTNHVHUKIFX-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-indol-4-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(1-methylindol-4-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(1-methyl-1H-indol-4-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.388934
• LogD (pH = 7.4): -2.9483614
• Log P: 1.3099711
• 摩尔折射率: 110.4738 cm^3
• 极化性: 43.923378 Å^3
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.04
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 8