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

• ChemBase编号: 702827
• 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)CCN)CC2)c(nc(s1)CC)C
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1sc(nc1C)CC
• InChI: InChI=1S/C17H26N4O2S/c1-3-14-19-11(2)16(24-14)17(23)20-8-6-13-12(10-20)4-5-15(22)21(13)9-7-18/h12-13H,3-10,18H2,1-2H3/t12-,13+/m0/s1
• InChIKey: AKVSJTJSRPOWTB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(2-ethyl-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): -3.1945443
• LogD (pH = 7.4): -1.9945412
• Log P: -0.25427732
• 摩尔折射率: 93.8936 cm^3
• 极化性: 36.05622 Å^3
• 极化表面积: 79.53 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: -0.17
• LOG S: -2.92
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4