[(3R,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 751155
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C22H32N4O2/c1-15-16(2)23-21-19(15)5-4-6-20(21)22(28)26-12-17(18(13-26)14-27)11-25-9-7-24(3)8-10-25/h4-6,17-18,23,27H,7-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: STUCBKIGPXJDNS-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.332709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8946884
• LogD (pH = 7.4): -0.14278296
• Log P: 0.9843484
• 摩尔折射率: 114.1281 cm^3
• 极化性: 44.37478 Å^3
• 极化表面积: 62.81 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: 2
• Log P: -0.43
• LOG S: -2.95
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 4