(4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-(1,3-thiazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 681596
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncsc3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)C(=O)c1cscn1
• InChI: InChI=1S/C19H22N4O2S/c24-18-5-4-14-11-22(19(25)16-12-26-13-21-16)9-7-17(14)23(18)10-6-15-3-1-2-8-20-15/h1-3,8,12-14,17H,4-7,9-11H2/t14-,17+/m0/s1
• InChIKey: UOGQCMGFOLPEBH-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-(1,3-thiazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-(1,3-thiazole-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-pyridin-2-ylethyl)-6-(1,3-thiazol-4-ylcarbonyl)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): 0.622459
• LogD (pH = 7.4): 0.66584754
• Log P: 0.66643196
• 摩尔折射率: 98.7615 cm^3
• 极化性: 37.853443 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -0.93
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4