(4aS,8aS)-N-[4-(difluoromethoxy)-2-methylphenyl]-4a-hydroxy-decahydroisoquinoline-2-carboxamide

• ChemBase编号: 764820
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1c(cc(OC(F)F)cc1)C
• Canonical SMILES: FC(Oc1ccc(c(c1)C)NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)F
• InChI: InChI=1S/C18H24F2N2O3/c1-12-10-14(25-16(19)20)5-6-15(12)21-17(23)22-9-8-18(24)7-3-2-4-13(18)11-22/h5-6,10,13,16,24H,2-4,7-9,11H2,1H3,(H,21,23)/t13-,18-/m0/s1
• InChIKey: KOLDHQHBURPWKC-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-N-[4-(difluoromethoxy)-2-methylphenyl]-4a-hydroxy-decahydroisoquinoline-2-carboxamide
• IUPAC传统名: (4aS,8aS)-N-[4-(difluoromethoxy)-2-methylphenyl]-4a-hydroxy-octahydroisoquinoline-2-carboxamide
• 别名: (4aS*,8aS*)-N-[4-(difluoromethoxy)-2-methylphenyl]-4a-hydroxyoctahydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.908679
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.188596
• LogD (pH = 7.4): 3.188596
• Log P: 3.188596
• 摩尔折射率: 91.0061 cm^3
• 极化性: 34.04324 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.9
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3