1-[(4aR,8aR)-4a-hydroxy-7-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 325886
• 分子式: C20H32N2O3S
• 平均质量: 380.54468
• 单一同位素质量: 380.21336389
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1sc(cc1)CC(C)C)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(s1)CC(C)C)O
• InChI: InChI=1S/C20H32N2O3S/c1-15(2)10-17-4-5-18(26-17)13-21-8-6-20(24)7-9-22(12-16(20)11-21)19(23)14-25-3/h4-5,15-16,24H,6-14H2,1-3H3/t16-,20-/m1/s1
• InChIKey: UPUQRNRXGLUFNM-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-[(5-isobutyl-2-thienyl)methyl]-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1717955
• LogD (pH = 7.4): 0.5370754
• Log P: 1.8450477
• 摩尔折射率: 105.1665 cm^3
• 极化性: 40.965103 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.68
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6