(4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 754517
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCOC)CC2)c(onc1CC)C
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1c(C)onc1CC
• InChI: InChI=1S/C19H29N3O4/c1-4-15-18(13(2)26-20-15)19(24)21-10-8-16-14(12-21)6-7-17(23)22(16)9-5-11-25-3/h14,16H,4-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: OKDOXWUAWHCWAK-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-1-(3-methoxypropyl)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): 0.2054931
• LogD (pH = 7.4): 0.20550042
• Log P: 0.20550051
• 摩尔折射率: 99.0112 cm^3
• 极化性: 37.13044 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.22
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6