2-amino-8-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 631670
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: N1C(=NC2(C1=O)CCN(C(=O)CCc1nn3c(c1)CNCCC3)CC2)N
• Canonical SMILES: NC1=NC2(C(=O)N1)CCN(CC2)C(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H25N7O2/c18-16-20-15(26)17(21-16)4-8-23(9-5-17)14(25)3-2-12-10-13-11-19-6-1-7-24(13)22-12/h10,19H,1-9,11H2,(H3,18,20,21,26)
• InChIKey: UPRWTMCGRDDNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-amino-8-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.101749
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.1209493
• LogD (pH = 7.4): -3.230283
• Log P: -1.9510754
• 摩尔折射率: 106.8118 cm^3
• 极化性: 36.51859 Å^3
• 极化表面积: 117.64 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: 3
• Log P: -1.28
• LOG S: -2.04
• 极化表面积: 117.64 Å^2
• 可自由旋转的化学键: 3