(4aS,8aR)-N-(5-acetamido-2-methoxyphenyl)-decahydroisoquinoline-2-carboxamide

• ChemBase编号: 584751
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1C[C@H]2[C@H](CC1)CCCC2)Nc1cc(NC(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CC[C@H]2[C@H](C1)CCCC2)NC(=O)C
• InChI: InChI=1S/C19H27N3O3/c1-13(23)20-16-7-8-18(25-2)17(11-16)21-19(24)22-10-9-14-5-3-4-6-15(14)12-22/h7-8,11,14-15H,3-6,9-10,12H2,1-2H3,(H,20,23)(H,21,24)/t14-,15-/m0/s1
• InChIKey: CZTLZWKKONZLKL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-N-(5-acetamido-2-methoxyphenyl)-decahydroisoquinoline-2-carboxamide
• IUPAC传统名: (4aS,8aR)-N-(5-acetamido-2-methoxyphenyl)-octahydro-1H-isoquinoline-2-carboxamide
• 别名: (4aS*,8aR*)-N-[5-(acetylamino)-2-methoxyphenyl]octahydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.724814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.332571
• LogD (pH = 7.4): 2.3325517
• Log P: 2.3325713
• 摩尔折射率: 99.2793 cm^3
• 极化性: 37.026955 Å^3
• 极化表面积: 70.67 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: 2.86
• LOG S: -4.16
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3