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

• ChemBase编号: 325657
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C(=O)c2ncsc2)C[C@H]2[C@H](N(C(=O)CC2)CCCn2cncc2)CC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)C(=O)c1cscn1
• InChI: InChI=1S/C18H23N5O2S/c24-17-3-2-14-10-22(18(25)15-11-26-13-20-15)8-4-16(14)23(17)7-1-6-21-9-5-19-12-21/h5,9,11-14,16H,1-4,6-8,10H2/t14-,16+/m0/s1
• InChIKey: MZEAOBPNDITRIN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(1,3-thiazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-(1,3-thiazole-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-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): -0.72480357
• LogD (pH = 7.4): -0.2606319
• Log P: -0.1919667
• 摩尔折射率: 98.9345 cm^3
• 极化性: 37.441128 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.21
• LOG S: -3.05
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5