(4aS,8aR)-6-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 839678
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)c(nc(s1)NC)C
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1sc(nc1C)NC
• InChI: InChI=1S/C17H26N4O2S/c1-4-8-21-13-7-9-20(10-12(13)5-6-14(21)22)16(23)15-11(2)19-17(18-3)24-15/h12-13H,4-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: WHDONTVJILESOI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.841411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7552743
• LogD (pH = 7.4): 0.755462
• Log P: 0.7554644
• 摩尔折射率: 95.8159 cm^3
• 极化性: 35.754967 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.41
• LOG S: -2.11
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4