(4aS,8aR)-1-(3-methoxypropyl)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 521911
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1)c1c(nccc1)SC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccnc1SC
• InChI: InChI=1S/C19H27N3O3S/c1-25-12-4-10-22-16-8-11-21(13-14(16)6-7-17(22)23)19(24)15-5-3-9-20-18(15)26-2/h3,5,9,14,16H,4,6-8,10-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: JPZVLTOJUSAJRH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-{[2-(methylthio)pyridin-3-yl]carbonyl}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): 0.81421363
• LogD (pH = 7.4): 0.81448656
• Log P: 0.81449
• 摩尔折射率: 104.1166 cm^3
• 极化性: 39.734776 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.62
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6