1-[(4aS,8aS)-4a-hydroxy-7-(5-methyl-1,3,4-thiadiazol-2-yl)-decahydro-2,7-naphthyridin-2-yl]-2-(dimethylamino)ethan-1-one

• ChemBase编号: 629006
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: c1(sc(nn1)C)N1C[C@H]2[C@](CCN(C(=O)CN(C)C)C2)(CC1)O
• Canonical SMILES: CN(CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1nnc(s1)C)O)C
• InChI: InChI=1S/C15H25N5O2S/c1-11-16-17-14(23-11)20-7-5-15(22)4-6-19(8-12(15)9-20)13(21)10-18(2)3/h12,22H,4-10H2,1-3H3/t12-,15-/m0/s1
• InChIKey: XLUFLKDBTFHBME-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-7-(5-methyl-1,3,4-thiadiazol-2-yl)-decahydro-2,7-naphthyridin-2-yl]-2-(dimethylamino)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-7-(5-methyl-1,3,4-thiadiazol-2-yl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(dimethylamino)ethanone
• 别名: (4aS*,8aS*)-2-(N,N-dimethylglycyl)-7-(5-methyl-1,3,4-thiadiazol-2-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.38697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.065622
• LogD (pH = 7.4): -1.4286819
• Log P: -1.075223
• 摩尔折射率: 91.6534 cm^3
• 极化性: 34.20704 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: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.25
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3