(4aS,8aR)-1-(3-methoxypropyl)-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 554057
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCOC)CC2)cc(oc1C)C(C)C
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C21H32N2O4/c1-14(2)19-12-17(15(3)27-19)21(25)22-10-8-18-16(13-22)6-7-20(24)23(18)9-5-11-26-4/h12,14,16,18H,5-11,13H2,1-4H3/t16-,18+/m0/s1
• InChIKey: JPVBABGXGSACJS-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-isopropyl-2-methylfuran-3-carbonyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(5-isopropyl-2-methyl-3-furoyl)-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2363507
• LogD (pH = 7.4): 1.2363511
• Log P: 1.2363511
• 摩尔折射率: 105.0095 cm^3
• 极化性: 39.81597 Å^3
• 极化表面积: 62.99 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: 0
• Log P: 2.36
• LOG S: -3.96
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6