(3S,4R)-4-methyl-1-(2,3,4,9-tetrahydro-1H-carbazole-7-carbonyl)piperidine-3,4-diol

• ChemBase编号: 772221
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)c2cc3[nH]c4c(c3cc2)CCCC4)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)c1ccc2c(c1)[nH]c1c2CCCC1
• InChI: InChI=1S/C19H24N2O3/c1-19(24)8-9-21(11-17(19)22)18(23)12-6-7-14-13-4-2-3-5-15(13)20-16(14)10-12/h6-7,10,17,20,22,24H,2-5,8-9,11H2,1H3/t17-,19+/m0/s1
• InChIKey: LEFBPFVUDGIBMU-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 1
• 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

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.464547
• 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: 36.401207 Å^3
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 1