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

• ChemBase编号: 837619
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1)c1c(nccc1)OCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccnc1OCC
• InChI: InChI=1S/C19H27N3O3/c1-3-11-22-16-9-12-21(13-14(16)7-8-17(22)23)19(24)15-6-5-10-20-18(15)25-4-2/h5-6,10,14,16H,3-4,7-9,11-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: KAJQVIUOHDHDLJ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-ethoxypyridine-3-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-ethoxypyridine-3-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-ethoxypyridin-3-yl)carbonyl]-1-propyloctahydro-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): 1.251696
• LogD (pH = 7.4): 1.2517549
• Log P: 1.2517557
• 摩尔折射率: 95.9332 cm^3
• 极化性: 36.656708 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: 1.92
• LOG S: -3.36
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5