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

• ChemBase编号: 817988
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)c2nc(ccc2)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C19H29N3O2/c1-15-7-6-8-18(20-15)19(24)22-12-16(17(13-22)14-23)11-21-9-4-2-3-5-10-21/h6-8,16-17,23H,2-5,9-14H2,1H3/t16-,17-/m1/s1
• InChIKey: LKANDIBWNXNDFA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(6-methyl-2-pyridinyl)carbonyl]-3-pyrrolidinyl}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): -2.5066516
• LogD (pH = 7.4): -1.3808744
• Log P: 0.919967
• 摩尔折射率: 95.6062 cm^3
• 极化性: 36.820324 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: 0.8
• LOG S: -2.3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4