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

• ChemBase编号: 763882
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(ncs1)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1scnc1C
• InChI: InChI=1S/C16H24N4O2S/c1-11-15(23-10-18-11)16(22)19-7-5-13-12(9-19)3-4-14(21)20(13)8-6-17-2/h10,12-13,17H,3-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: XJKVHICQKFNXHI-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8260286
• LogD (pH = 7.4): -2.7746768
• Log P: -0.6452975
• 摩尔折射率: 89.6006 cm^3
• 极化性: 34.302727 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: 4
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.0
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4