(4aS,8aR)-6-[5-(methoxymethyl)thiophene-2-carbonyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 710023
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(s1)COC
• InChI: InChI=1S/C19H28N2O4S/c1-24-11-3-9-21-16-8-10-20(12-14(16)4-7-18(21)22)19(23)17-6-5-15(26-17)13-25-2/h5-6,14,16H,3-4,7-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: MRRLFVNBRISTCQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[5-(methoxymethyl)thiophene-2-carbonyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[5-(methoxymethyl)thiophene-2-carbonyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[5-(methoxymethyl)-2-thienyl]carbonyl}-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73058486
• LogD (pH = 7.4): 0.7305853
• Log P: 0.7305853
• 摩尔折射率: 101.4422 cm^3
• 极化性: 38.811737 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.67
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7