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

• ChemBase编号: 858105
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(nc(s1)N)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C16H25N5O2S/c1-10-14(24-16(17)19-10)15(23)20-7-5-12-11(9-20)3-4-13(22)21(12)8-6-18-2/h11-12,18H,3-9H2,1-2H3,(H2,17,19)/t11-,12+/m0/s1
• InChIKey: VVUBAFPTGGGCDE-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.825229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9730363
• LogD (pH = 7.4): -2.919382
• Log P: -0.78997344
• 摩尔折射率: 93.7743 cm^3
• 极化性: 35.4537 Å^3
• 极化表面积: 91.56 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: 2
• Log P: -1.19
• LOG S: -2.06
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4