1-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 792659
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H26N2O3/c1-4-14-12-18(11-9-17(14,3)22)15(20)8-10-19-13(2)6-5-7-16(19)21/h5-7,14,22H,4,8-12H2,1-3H3/t14-,17+/m0/s1
• InChIKey: ASZFJXDCCNCKNR-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.7081175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32054454
• LogD (pH = 7.4): 0.3205447
• Log P: 0.32054472
• 摩尔折射率: 88.5406 cm^3
• 极化性: 33.145054 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.51
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4