(4aS,8aR)-1-(2-aminoethyl)-6-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 758982
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)c(oc(=O)cc1C)C
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C18H25N3O4/c1-11-9-16(23)25-12(2)17(11)18(24)20-7-5-14-13(10-20)3-4-15(22)21(14)8-6-19/h9,13-14H,3-8,10,19H2,1-2H3/t13-,14+/m0/s1
• InChIKey: PZDXBDRNRVVJMS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-(2,4-dimethyl-6-oxopyran-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.944998
• LogD (pH = 7.4): -2.7450616
• Log P: -1.0047987
• 摩尔折射率: 94.1236 cm^3
• 极化性: 35.962097 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.7
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 3