(4S,6R)-4-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-6-methyl-1,3-diazinane-2-thione

• ChemBase编号: 438299
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(n(nc(n1)C(C)C)c1cc2c(OCCO2)cc1)C[C@H]1NC(=S)N[C@@H](C1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)Cc1nc(nn1c1ccc2c(c1)OCCO2)C(C)C
• InChI: InChI=1S/C19H25N5O2S/c1-11(2)18-22-17(9-13-8-12(3)20-19(27)21-13)24(23-18)14-4-5-15-16(10-14)26-7-6-25-15/h4-5,10-13H,6-9H2,1-3H3,(H2,20,21,27)/t12-,13+/m1/s1
• InChIKey: SUWONCWDBXZXNP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-4-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-6-methyl-1,3-diazinane-2-thione
• IUPAC传统名: (4S,6R)-4-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-isopropyl-1,2,4-triazol-3-yl]methyl}-6-methyl-1,3-diazinane-2-thione
• 别名: (4S*,6R*)-4-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isopropyl-1H-1,2,4-triazol-5-yl]methyl}-6-methyltetrahydropyrimidine-2(1H)-thione

理论计算性质

JChem

• Acid pKa: 14.202387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9746437
• LogD (pH = 7.4): 2.9746664
• Log P: 2.9746666
• 摩尔折射率: 108.8703 cm^3
• 极化性: 42.30001 Å^3
• 极化表面积: 73.23 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: 2
• Log P: 3.0
• LOG S: -3.58
• 极化表面积: 73.23 Å^2
• 可自由旋转的化学键: 4