2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 403289
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)c(c(cc(n1)C)C)C#N
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C20H30N4O/c1-15-9-16(2)22-20(19(15)10-21)24-12-17(18(13-24)14-25)11-23-7-5-3-4-6-8-23/h9,17-18,25H,3-8,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: UJQFAHIQYSXMKD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1549362
• LogD (pH = 7.4): -0.050093107
• Log P: 2.3081431
• 摩尔折射率: 102.6113 cm^3
• 极化性: 38.718285 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.11
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4