[(3R,4R)-1-(4,6-dimethylpyridine-3-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 635149
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)c2c(cc(nc2)C)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cnc(cc1C)C
• InChI: InChI=1S/C20H32N4O2/c1-15-9-16(2)21-10-19(15)20(26)24-12-17(18(13-24)14-25)11-23-6-4-5-22(3)7-8-23/h9-10,17-18,25H,4-8,11-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: PSEDLBJEQXGNQR-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4,6-dimethylpyridine-3-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4,6-dimethylpyridine-3-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(4,6-dimethylpyridin-3-yl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)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): -4.1801343
• LogD (pH = 7.4): -2.4233773
• Log P: -0.34031743
• 摩尔折射率: 105.1919 cm^3
• 极化性: 40.106327 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.52
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4