(4aS,8aR)-1-(3-aminopropyl)-6-(2,5-dimethylfuran-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 555164
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCN)CC2)c(oc(c1)C)C
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H27N3O3/c1-12-10-15(13(2)24-12)18(23)20-9-6-16-14(11-20)4-5-17(22)21(16)8-3-7-19/h10,14,16H,3-9,11,19H2,1-2H3/t14-,16+/m0/s1
• InChIKey: XDSMMFSDJCFQNI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-(2,5-dimethylfuran-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-(2,5-dimethylfuran-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-(2,5-dimethyl-3-furoyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4096723
• LogD (pH = 7.4): -2.685362
• Log P: -0.40115237
• 摩尔折射率: 92.9202 cm^3
• 极化性: 35.1231 Å^3
• 极化表面积: 79.78 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.4
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4