2-[2-(dimethylamino)ethyl]-9-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 750588
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(C(C(=O)N2CCC3(CN(C(=O)CC3)CCN(C)C)CC2)C)ncc(c1)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)C(n2ncc(c2)C)C)CCC1=O)C
• InChI: InChI=1S/C20H33N5O2/c1-16-13-21-25(14-16)17(2)19(27)23-9-7-20(8-10-23)6-5-18(26)24(15-20)12-11-22(3)4/h13-14,17H,5-12,15H2,1-4H3
• InChIKey: HTVZCTXKLRHUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[2-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Log P: 0.5048722
• 摩尔折射率: 117.3779 cm^3
• 极化性: 40.86016 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.349901
• LogD (pH = 7.4): -0.59449226

Provided by Chembridge

• Log P: 0.98
• LOG S: -2.77
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0