[(3R,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 770994
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C20H34N4O2/c1-5-24-15(2)10-19(16(24)3)20(26)23-12-17(18(13-23)14-25)11-22-8-6-21(4)7-9-22/h10,17-18,25H,5-9,11-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: QQGDREIBRYKWGJ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.654381
• LogD (pH = 7.4): -0.9040578
• Log P: 0.23209447
• 摩尔折射率: 107.5542 cm^3
• 极化性: 40.47451 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: -0.83
• LOG S: -2.44
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 5