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

• ChemBase编号: 401018
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H28N2O3/c1-14-13-20(12-10-19(14,24)16-6-4-7-16)17(22)9-11-21-15(2)5-3-8-18(21)23/h3,5,8,14,16,24H,4,6-7,9-13H2,1-2H3/t14-,19+/m1/s1
• InChIKey: PLVAYKMRAISWNJ-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74431384
• LogD (pH = 7.4): 0.74431396
• Log P: 0.744314
• 摩尔折射率: 95.734 cm^3
• 极化性: 36.098053 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: 1.66
• LOG S: -3.04
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4