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

• ChemBase编号: 345405
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)Cn2ccc3c2cccc3)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H30N4O2/c1-22-8-10-23(11-9-22)12-18-13-25(14-19(18)16-26)21(27)15-24-7-6-17-4-2-3-5-20(17)24/h2-7,18-19,26H,8-16H2,1H3/t18-,19-/m1/s1
• InChIKey: NDTACMPNWFVWOC-RTBURBONSA-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-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(indol-1-yl)ethanone
• 别名: {(3R*,4R*)-1-(1H-indol-1-ylacetyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5777905
• LogD (pH = 7.4): -0.82895994
• Log P: 0.31544214
• 摩尔折射率: 107.6623 cm^3
• 极化性: 42.905342 Å^3
• 极化表面积: 51.95 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: 0.26
• LOG S: -3.43
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 5