N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 473872
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c12n(nc(c1)CNC(=O)C1C3(C1)CCNCC3)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C1CC21CCNCC2)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H30N6O2/c1-23(2)18(27)24-8-3-9-25-15(13-24)10-14(22-25)12-21-17(26)16-11-19(16)4-6-20-7-5-19/h10,16,20H,3-9,11-13H2,1-2H3,(H,21,26)
• InChIKey: YOWSGJNMHSMROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 2-{[(6-azaspiro[2.5]oct-1-ylcarbonyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.218344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.475482
• LogD (pH = 7.4): -3.7895367
• Log P: -1.2553554
• 摩尔折射率: 114.0674 cm^3
• 极化性: 39.517834 Å^3
• 极化表面积: 82.5 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: 2
• Log P: -1.03
• LOG S: -2.36
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 3