(4aR,8aR)-2-(4-methyl-1,3-thiazole-5-carbonyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 375484
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C(=O)N2CCCC2)C3)O)c(ncs1)C
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1scnc1C)O)N1CCCC1
• InChI: InChI=1S/C18H26N4O3S/c1-13-15(26-12-19-13)16(23)21-8-4-18(25)5-9-22(11-14(18)10-21)17(24)20-6-2-3-7-20/h12,14,25H,2-11H2,1H3/t14-,18-/m1/s1
• InChIKey: MRQAXXUSAWEOSO-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(4-methyl-1,3-thiazole-5-carbonyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(4-methyl-1,3-thiazole-5-carbonyl)-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9169419
• LogD (pH = 7.4): -0.91692746
• Log P: -0.9169273
• 摩尔折射率: 99.0175 cm^3
• 极化性: 37.539177 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.71
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 1