(4aS,8aR)-6-(5-ethyl-1,3-oxazole-4-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 319645
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3ncccc3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C21H26N4O3/c1-2-18-20(23-14-28-18)21(27)24-11-9-17-15(13-24)6-7-19(26)25(17)12-8-16-5-3-4-10-22-16/h3-5,10,14-15,17H,2,6-9,11-13H2,1H3/t15-,17+/m0/s1
• InChIKey: XUELWKPJESAKPD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-ethyl-1,3-oxazole-4-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-ethyl-1,3-oxazole-4-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-1-(2-pyridin-2-ylethyl)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): 0.6276417
• LogD (pH = 7.4): 0.67102987
• Log P: 0.6716143
• 摩尔折射率: 103.9362 cm^3
• 极化性: 39.653725 Å^3
• 极化表面积: 79.54 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: 0.12
• LOG S: -2.1
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5