(3S,4S)-4-methyl-1-(2,3,4,9-tetrahydro-1H-carbazole-8-carbonyl)piperidine-3,4-diol

• ChemBase编号: 680548
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c12[nH]c3c(c2cccc1C(=O)N1C[C@@H]([C@](CC1)(O)C)O)CCCC3
• Canonical SMILES: O=C(c1cccc2c1[nH]c1c2CCCC1)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C19H24N2O3/c1-19(24)9-10-21(11-16(19)22)18(23)14-7-4-6-13-12-5-2-3-8-15(12)20-17(13)14/h4,6-7,16,20,22,24H,2-3,5,8-11H2,1H3/t16-,19-/m0/s1
• InChIKey: JQZPVRAWFZCUIJ-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-(2,3,4,9-tetrahydro-1H-carbazole-8-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-(2,3,4,9-tetrahydro-1H-carbazol-8-ylcarbonyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.464018
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4946896
• LogD (pH = 7.4): 1.4946893
• Log P: 1.4946897
• 摩尔折射率: 92.9896 cm^3
• 极化性: 36.403034 Å^3
• 极化表面积: 76.56 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: 3
• Log P: 1.43
• LOG S: -2.82
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 1