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

• ChemBase编号: 790614
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C16H25N5O2S/c1-17-6-8-21-13-5-7-20(9-11(13)3-4-14(21)22)15(23)12-10-24-16(18-2)19-12/h10-11,13,17H,3-9H2,1-2H3,(H,18,19)/t11-,13+/m0/s1
• InChIKey: UFVQFFHDHUYWJZ-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5469534
• LogD (pH = 7.4): -2.4956079
• Log P: -0.36622864
• 摩尔折射率: 94.5201 cm^3
• 极化性: 35.52974 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: -1.45
• LOG S: -1.83
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5