(4aS,8aR)-6-(dimethyl-1,2-oxazole-4-carbonyl)-1-[3-(1H-imidazol-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 722559
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCn3cncc3)CC2)c(onc1C)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1ccnc1)CCN(C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C20H27N5O3/c1-14-19(15(2)28-22-14)20(27)24-10-6-17-16(12-24)4-5-18(26)25(17)9-3-8-23-11-7-21-13-23/h7,11,13,16-17H,3-6,8-10,12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: ZKDDCPZRTPYTQH-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0739787
• LogD (pH = 7.4): -0.60979825
• Log P: -0.5411329
• 摩尔折射率: 105.2813 cm^3
• 极化性: 39.161922 Å^3
• 极化表面积: 84.47 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: 5
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.82
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 5