2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 779231
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CN2C[C@@H]([C@@](CC2)(O)C)O)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C18H26N2O3/c1-13-5-6-15-14(10-13)4-3-8-20(15)17(22)12-19-9-7-18(2,23)16(21)11-19/h5-6,10,16,21,23H,3-4,7-9,11-12H2,1-2H3/t16-,18+/m0/s1
• InChIKey: JAJXKKHLOLFUOK-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: (3S*,4R*)-4-methyl-1-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40757695
• LogD (pH = 7.4): 0.78327376
• Log P: 0.87274086
• 摩尔折射率: 89.8773 cm^3
• 极化性: 34.852936 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.45
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2