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

• ChemBase编号: 461719
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C16H24N2O3/c1-12-11-17(10-8-16(12,3)21)14(19)7-9-18-13(2)5-4-6-15(18)20/h4-6,12,21H,7-11H2,1-3H3/t12-,16+/m1/s1
• InChIKey: ZZEVDPQRRMWGCB-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12402414
• LogD (pH = 7.4): -0.12402397
• Log P: -0.12402394
• 摩尔折射率: 83.9396 cm^3
• 极化性: 31.307533 Å^3
• 极化表面积: 60.85 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: 0.73
• LOG S: -1.96
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3