(4aS,8aR)-6-(2-ethoxypyridine-3-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 825308
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3c(nccc3)OCC)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CCOc1ncccc1C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC(C)C
• InChI: InChI=1S/C20H29N3O3/c1-4-26-19-16(6-5-10-21-19)20(25)22-11-9-17-15(13-22)7-8-18(24)23(17)12-14(2)3/h5-6,10,14-15,17H,4,7-9,11-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: XICKNTCUSZDBHU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-ethoxypyridine-3-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-ethoxypyridine-3-carbonyl)-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-ethoxy-3-pyridinyl)carbonyl]-1-isobutyloctahydro-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): 1.6166685
• LogD (pH = 7.4): 1.6167277
• Log P: 1.6167285
• 摩尔折射率: 100.4048 cm^3
• 极化性: 38.493492 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5