[(3R,4R)-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 521931
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)c2c(N(C3CCCCC3)C)nccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C21H34N4O2/c1-23(2)12-16-13-25(14-17(16)15-26)21(27)19-10-7-11-22-20(19)24(3)18-8-5-4-6-9-18/h7,10-11,16-18,26H,4-6,8-9,12-15H2,1-3H3/t16-,17-/m1/s1
• InChIKey: QMBSBLFTMCUUEE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}carbonyl)-4-[(dimethylamino)methyl]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): -1.8270265
• LogD (pH = 7.4): -0.20327784
• Log P: 1.6095836
• 摩尔折射率: 110.4 cm^3
• 极化性: 41.71574 Å^3
• 极化表面积: 59.91 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: 0.78
• LOG S: -2.6
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6