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

• ChemBase编号: 346516
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3sccc3)CC2)CCC1=O)CCN(CC)CC
• Canonical SMILES: CCN(CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1cccs1)CC
• InChI: InChI=1S/C19H29N3O2S/c1-3-20(4-2)11-12-22-16-9-10-21(14-15(16)7-8-18(22)23)19(24)17-6-5-13-25-17/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3/t15-,16+/m1/s1
• InChIKey: VYBCYAQIYWACJF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(diethylamino)ethyl]-6-(thiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(diethylamino)ethyl]-6-(thiophene-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(diethylamino)ethyl]-6-(2-thienylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7655385
• LogD (pH = 7.4): -0.17804027
• Log P: 1.4416454
• 摩尔折射率: 101.6984 cm^3
• 极化性: 38.902157 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.18
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3