(4aS,8aS)-4a-hydroxy-N-[3-(2-methoxyacetamido)phenyl]-decahydroisoquinoline-2-carboxamide

• ChemBase编号: 467884
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C19H27N3O4/c1-26-13-17(23)20-15-6-4-7-16(11-15)21-18(24)22-10-9-19(25)8-3-2-5-14(19)12-22/h4,6-7,11,14,25H,2-3,5,8-10,12-13H2,1H3,(H,20,23)(H,21,24)/t14-,19-/m0/s1
• InChIKey: OZDGDOCMPIFNMO-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-4a-hydroxy-N-[3-(2-methoxyacetamido)phenyl]-decahydroisoquinoline-2-carboxamide
• IUPAC传统名: (4aS,8aS)-4a-hydroxy-N-[3-(2-methoxyacetamido)phenyl]-octahydroisoquinoline-2-carboxamide
• 别名: (4aS*,8aS*)-4a-hydroxy-N-{3-[(methoxyacetyl)amino]phenyl}octahydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.612972
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.96967655
• LogD (pH = 7.4): 0.96967405
• Log P: 0.96967655
• 摩尔折射率: 100.8092 cm^3
• 极化性: 37.68609 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.9
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4