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

• ChemBase编号: 695606
• 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)c(nc(o1)C)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C21H26N4O3/c1-14-20(28-15(2)23-14)21(27)24-11-9-18-16(13-24)6-7-19(26)25(18)12-8-17-5-3-4-10-22-17/h3-5,10,16,18H,6-9,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: KLTOPXHCRROGNC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(dimethyl-1,3-oxazole-5-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(dimethyl-1,3-oxazole-5-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2,4-dimethyl-1,3-oxazol-5-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): -0.3058572
• LogD (pH = 7.4): -0.2624682
• Log P: -0.26188374
• 摩尔折射率: 103.5442 cm^3
• 极化性: 39.579357 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.72
• LOG S: -1.38
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4