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

• ChemBase编号: 683347
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(ncc3)OC)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C19H27N3O4/c1-25-11-3-9-22-16-7-10-21(13-15(16)4-5-18(22)23)19(24)14-6-8-20-17(12-14)26-2/h6,8,12,15-16H,3-5,7,9-11,13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: GLOKSQAKNNQNFM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-(2-methoxypyridine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-(2-methoxypyridine-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-methoxyisonicotinoyl)-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.028575718
• LogD (pH = 7.4): 0.028601287
• Log P: 0.028601613
• 摩尔折射率: 97.8209 cm^3
• 极化性: 37.3733 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.47
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6