(2R)-2-cyclohexyl-2-hydroxy-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 314905
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)[C@@H](C1CCCCC1)O
• Canonical SMILES: O[C@@H](C(=O)N1CCCN(CC1)c1ccncc1C)C1CCCCC1
• InChI: InChI=1S/C19H29N3O2/c1-15-14-20-9-8-17(15)21-10-5-11-22(13-12-21)19(24)18(23)16-6-3-2-4-7-16/h8-9,14,16,18,23H,2-7,10-13H2,1H3/t18-/m1/s1
• InChIKey: BVAOZVDMPXADGG-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: (1R)-1-cyclohexyl-2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.929517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0355381
• LogD (pH = 7.4): 1.0957373
• Log P: 2.0200038
• 摩尔折射率: 95.7501 cm^3
• 极化性: 36.641506 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.72
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3