[(3R,4R)-1-[(1-methyl-1H-indol-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 587489
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H32N4O/c1-22-7-9-24(10-8-22)12-18-13-25(14-19(18)16-26)15-20-11-17-5-3-4-6-21(17)23(20)2/h3-6,11,18-19,26H,7-10,12-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: VERNLRCOXCYPGA-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7657475
• LogD (pH = 7.4): -1.6226019
• Log P: 1.0584472
• 摩尔折射率: 108.3823 cm^3
• 极化性: 43.18344 Å^3
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.1
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 5