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

• ChemBase编号: 703708
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H30N4O2/c1-23-6-8-24(9-7-23)12-17-13-25(14-18(17)15-26)21(27)10-16-11-22-20-5-3-2-4-19(16)20/h2-5,11,17-18,22,26H,6-10,12-15H2,1H3/t17-,18-/m1/s1
• InChIKey: JWTPWMDPYZEFHW-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.327845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6417017
• LogD (pH = 7.4): -0.89287114
• Log P: 0.25153106
• 摩尔折射率: 107.9886 cm^3
• 极化性: 42.903965 Å^3
• 极化表面积: 62.81 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: 2
• Log P: -0.35
• LOG S: -2.91
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 5