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

• ChemBase编号: 530051
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)c2cc(nc(c2)C)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H31N3O2/c1-15-9-17(10-16(2)21-15)20(25)23-12-18(19(13-23)14-24)11-22-7-5-3-4-6-8-22/h9-10,18-19,24H,3-8,11-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: LNLQKPSWZNTQIH-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(1-azepanylmethyl)-1-(2,6-dimethylisonicotinoyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8358886
• LogD (pH = 7.4): -1.6725152
• Log P: 0.6654868
• 摩尔折射率: 100.5697 cm^3
• 极化性: 38.579544 Å^3
• 极化表面积: 56.67 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: 0.88
• LOG S: -2.47
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4