[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[4-(4-methylpiperazin-1-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 369822
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)N1CCN(CC1)C)C
• InChI: InChI=1S/C21H34N4O2/c1-4-22(2)13-18-14-25(15-19(18)16-26)21(27)17-5-7-20(8-6-17)24-11-9-23(3)10-12-24/h5-8,18-19,26H,4,9-16H2,1-3H3/t18-,19-/m1/s1
• InChIKey: PIICAMPRUROFAA-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.984486
• LogD (pH = 7.4): -1.9610636
• Log P: 0.6374555
• 摩尔折射率: 112.0279 cm^3
• 极化性: 42.294407 Å^3
• 极化表面积: 50.26 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: -0.18
• LOG S: -3.09
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 6