methyl (2R,4S)-4-hydroxy-1-({2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl}methyl)piperidine-2-carboxylate

• ChemBase编号: 519551
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C20H24N2O4/c1-26-20(25)17-11-15(23)7-9-21(17)12-14-10-18(24)22-8-3-5-13-4-2-6-16(14)19(13)22/h2,4,6,10,15,17,23H,3,5,7-9,11-12H2,1H3/t15-,17+/m0/s1
• InChIKey: XOWXXMPIBAKQCM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-({2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-4-yl}methyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-({2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-4-yl}methyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(5-oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-7-yl)methyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17096378
• LogD (pH = 7.4): 0.8080322
• Log P: 0.8269288
• 摩尔折射率: 98.4125 cm^3
• 极化性: 37.868446 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.4
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4