(4aS,8aR)-6-(furan-2-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 826634
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3occc3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C(c1ccco1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C19H22N2O3S/c22-18-6-5-14-13-20(19(23)17-4-1-11-24-17)9-8-16(14)21(18)10-7-15-3-2-12-25-15/h1-4,11-12,14,16H,5-10,13H2/t14-,16+/m0/s1
• InChIKey: WCQIRNMLCVERJQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(furan-2-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(furan-2-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-furoyl)-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7827656
• LogD (pH = 7.4): 1.7827659
• Log P: 1.7827659
• 摩尔折射率: 96.051 cm^3
• 极化性: 36.491283 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.84
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4