(4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylfuran-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 736627
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1)c1c(cco1)C
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1occc1C
• InChI: InChI=1S/C18H26N2O4/c1-13-7-11-24-17(13)18(22)19-9-6-15-14(12-19)4-5-16(21)20(15)8-3-10-23-2/h7,11,14-15H,3-6,8-10,12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: MUIZEPCLKUNMOS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylfuran-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylfuran-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-(3-methyl-2-furoyl)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): 0.38315538
• LogD (pH = 7.4): 0.3831558
• Log P: 0.38315582
• 摩尔折射率: 90.6332 cm^3
• 极化性: 34.391003 Å^3
• 极化表面积: 62.99 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: 0
• Log P: 1.19
• LOG S: -2.65
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5