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

• ChemBase编号: 567428
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)cc(oc1C)C(C)C
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C20H30N2O3/c1-5-9-22-17-8-10-21(12-15(17)6-7-19(22)23)20(24)16-11-18(13(2)3)25-14(16)4/h11,13,15,17H,5-10,12H2,1-4H3/t15-,17+/m0/s1
• InChIKey: DJTAFATUBOVFTD-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1026967
• LogD (pH = 7.4): 2.1026974
• Log P: 2.1026974
• 摩尔折射率: 98.3732 cm^3
• 极化性: 37.264915 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.45
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4