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

• ChemBase编号: 635018
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H34N4O/c1-3-24-8-10-25(11-9-24)13-19-14-26(15-20(19)17-27)16-21-12-18-6-4-5-7-22(18)23(21)2/h4-7,12,19-20,27H,3,8-11,13-17H2,1-2H3/t19-,20-/m1/s1
• InChIKey: KQLCGZSAAQPBJH-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(1-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(1-methylindol-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(1-methyl-1H-indol-2-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): -4.634758
• LogD (pH = 7.4): -1.488308
• Log P: 1.4152552
• 摩尔折射率: 113.1309 cm^3
• 极化性: 45.0299 Å^3
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.65
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 6