(4aS,8aS)-2-cyclopentanecarbonyl-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 633770
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: n1c(N2C[C@H]3[C@](CCN(C(=O)C4CCCC4)C3)(CC2)O)snc1N(C)C
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)c1snc(n1)N(C)C)O)C1CCCC1
• InChI: InChI=1S/C18H29N5O2S/c1-21(2)16-19-17(26-20-16)23-10-8-18(25)7-9-22(11-14(18)12-23)15(24)13-5-3-4-6-13/h13-14,25H,3-12H2,1-2H3/t14-,18-/m0/s1
• InChIKey: CFEJVEZKXQGHMR-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-cyclopentanecarbonyl-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-cyclopentanecarbonyl-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(cyclopentylcarbonyl)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9492284
• LogD (pH = 7.4): 1.950711
• Log P: 1.95073
• 摩尔折射率: 104.45 cm^3
• 极化性: 38.670498 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.34
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3