[(3R,4R)-1-[4-(dimethylamino)benzoyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 421756
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H32N4O2/c1-21(2)19-6-4-16(5-7-19)20(26)24-13-17(18(14-24)15-25)12-23-10-8-22(3)9-11-23/h4-7,17-18,25H,8-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: UDVBBBRYBUJPIE-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6226008
• LogD (pH = 7.4): -0.8715079
• Log P: 0.28064755
• 摩尔折射率: 107.2793 cm^3
• 极化性: 40.453045 Å^3
• 极化表面积: 50.26 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: -0.86
• LOG S: -2.4
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 5