N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 468156
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C1CCS(=O)(=O)CC1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C17H29N5O3S/c1-12(2)11-14(16-21-20-15-3-6-18-7-8-22(15)16)19-17(23)13-4-9-26(24,25)10-5-13/h12-14,18H,3-11H2,1-2H3,(H,19,23)
• InChIKey: OUDDWENTDLBOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 12.737352
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.073581
• LogD (pH = 7.4): -2.5884333
• Log P: -1.0444778
• 摩尔折射率: 100.948 cm^3
• 极化性: 39.242847 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.45
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5