3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 789923
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C21H30N2O3/c1-14-13-23(11-10-21(14,26)16-7-5-8-16)20(25)17-12-15-6-3-4-9-18(15)22(2)19(17)24/h12,14,16,26H,3-11,13H2,1-2H3/t14-,21+/m1/s1
• InChIKey: NUVKBWXVUGZGGN-SZNDQCEHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 3-{[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methyl-1-piperidinyl]carbonyl}-1-methyl-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

Provided by Chembridge

• Log P: 2.01
• LOG S: -3.53
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 102.6291 cm^3
• 极化性: 39.05135 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.279447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3632861
• LogD (pH = 7.4): 1.3632874
• Log P: 1.3632876