8-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 573999
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)Cn2nc(cc2N)C)CCC1=O)C
• InChI: InChI=1S/C19H32N6O2/c1-15-11-16(20)25(21-15)12-18(27)23-8-4-6-19(13-23)7-5-17(26)24(14-19)10-9-22(2)3/h11H,4-10,12-14,20H2,1-3H3
• InChIKey: PVQVJNYLRCKABK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9071941
• LogD (pH = 7.4): -2.129329
• Log P: -1.0296707
• 摩尔折射率: 116.234 cm^3
• 极化性: 40.16499 Å^3
• 极化表面积: 87.7 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: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.38
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 5