(4aS,8aR)-6-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 555958
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3c(onc3C)C)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C20H31N3O4/c1-14-17(15(2)27-21-14)6-8-19(24)22-11-9-18-16(13-22)5-7-20(25)23(18)10-4-12-26-3/h16,18H,4-13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: PBZNHDQIDDOZFH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-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): -0.070355825
• LogD (pH = 7.4): -0.07030197
• Log P: -0.07030129
• 摩尔折射率: 103.0367 cm^3
• 极化性: 39.16344 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.86
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7