3-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 706754
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n12c(nnc1CCN(C(=O)C1NCC3(C1)CCNCC3)CC2)c1ccccc1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C21H28N6O/c28-20(17-14-21(15-23-17)7-9-22-10-8-21)26-11-6-18-24-25-19(27(18)13-12-26)16-4-2-1-3-5-16/h1-5,17,22-23H,6-15H2
• InChIKey: JYASYJYTIBRKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2,8-diazaspiro[4.5]decane
• 别名: 7-(2,8-diazaspiro[4.5]dec-3-ylcarbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.264346
• LogD (pH = 7.4): -5.001932
• Log P: 0.17894953
• 摩尔折射率: 119.6191 cm^3
• 极化性: 42.54651 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.67
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 2