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

• ChemBase编号: 377539
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(nc(s1)NC)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1sc(nc1C)NC
• InChI: InChI=1S/C17H27N5O2S/c1-11-15(25-17(19-3)20-11)16(24)21-8-6-13-12(10-21)4-5-14(23)22(13)9-7-18-2/h12-13,18H,4-10H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: XPYTWJQHUNQDAR-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-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.841411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.669176
• LogD (pH = 7.4): -2.6176507
• Log P: -0.48826936
• 摩尔折射率: 99.2677 cm^3
• 极化性: 37.284454 Å^3
• 极化表面积: 77.57 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: 2
• Log P: -0.99
• LOG S: -2.33
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5