[(3R,4R)-1-(1-methyl-1H-indole-4-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 681644
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C21H30N4O2/c1-22-8-10-24(11-9-22)12-16-13-25(14-17(16)15-26)21(27)19-4-3-5-20-18(19)6-7-23(20)2/h3-7,16-17,26H,8-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: CKUWXHXGNTWJIB-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.381942
• LogD (pH = 7.4): -0.629611
• Log P: 0.49504176
• 摩尔折射率: 108.8339 cm^3
• 极化性: 42.60866 Å^3
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.39
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 4