(4aS,8aS)-N-(4-fluoro-3-methoxyphenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxamide

• ChemBase编号: 667392
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C17H23FN2O3/c1-23-15-10-13(5-6-14(15)18)19-16(21)20-9-8-17(22)7-3-2-4-12(17)11-20/h5-6,10,12,22H,2-4,7-9,11H2,1H3,(H,19,21)/t12-,17-/m0/s1
• InChIKey: VJQUBWRSIQTSFD-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-N-(4-fluoro-3-methoxyphenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxamide
• IUPAC传统名: (4aS,8aS)-N-(4-fluoro-3-methoxyphenyl)-4a-hydroxy-octahydroisoquinoline-2-carboxamide
• 别名: (4aS*,8aS*)-N-(4-fluoro-3-methoxyphenyl)-4a-hydroxyoctahydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.267156
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8911184
• LogD (pH = 7.4): 1.8911178
• Log P: 1.8911184
• 摩尔折射率: 86.1724 cm^3
• 极化性: 32.472267 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.69
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2