(4aS,8aR)-6-[5-(ethylsulfanyl)thiophene-2-carbonyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 455914
• 分子式: C18H27N3O2S2
• 平均质量: 381.55588
• 单一同位素质量: 381.15446912
• SMILES: N1(C(=O)c2sc(cc2)SCC)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(s1)SCC
• InChI: InChI=1S/C18H27N3O2S2/c1-3-24-17-7-5-15(25-17)18(23)20-10-8-14-13(12-20)4-6-16(22)21(14)11-9-19-2/h5,7,13-14,19H,3-4,6,8-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: SAMRERKYBBSCCS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[5-(ethylsulfanyl)thiophene-2-carbonyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[5-(ethylsulfanyl)thiophene-2-carbonyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[5-(ethylthio)-2-thienyl]carbonyl}-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 摩尔折射率: 103.6231 cm^3
• 极化性: 40.131653 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7884924
• LogD (pH = 7.4): -0.7371545
• Log P: 1.3922246

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.61