(3S,4S)-4-methyl-1-{6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl}piperidine-3,4-diol

• ChemBase编号: 719908
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)C1CCc2c(CC1)cccc2
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C1CCc2c(CC1)cccc2
• InChI: InChI=1S/C17H25NO2/c1-17(20)10-11-18(12-16(17)19)15-8-6-13-4-2-3-5-14(13)7-9-15/h2-5,15-16,19-20H,6-12H2,1H3/t16-,17-/m0/s1
• InChIKey: JHRGLHLISFAANR-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-{6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-{6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl}piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzocyclohepten-7-yl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.480716
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3165588
• LogD (pH = 7.4): -0.14694032
• Log P: 2.1004384
• 摩尔折射率: 80.9971 cm^3
• 极化性: 31.741123 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -2.17
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 1