(4aS,8aS)-4a-hydroxy-N-{4-[(2-methoxyethyl)carbamoyl]phenyl}-decahydroisoquinoline-2-carboxamide

• ChemBase编号: 406210
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1ccc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C20H29N3O4/c1-27-13-11-21-18(24)15-5-7-17(8-6-15)22-19(25)23-12-10-20(26)9-3-2-4-16(20)14-23/h5-8,16,26H,2-4,9-14H2,1H3,(H,21,24)(H,22,25)/t16-,20-/m0/s1
• InChIKey: DPHWODCYTQHKQJ-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.822152
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9334284
• LogD (pH = 7.4): 0.93342704
• Log P: 0.9334286
• 摩尔折射率: 104.5114 cm^3
• 极化性: 39.320168 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.08
• LOG S: -2.86
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5