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

• ChemBase编号: 674594
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCn1ncc(c1)C)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)CCn2ncc(c2)C)CCC1=O)C
• InChI: InChI=1S/C20H33N5O2/c1-17-14-21-25(15-17)9-5-19(27)23-10-7-20(8-11-23)6-4-18(26)24(16-20)13-12-22(2)3/h14-15H,4-13,16H2,1-3H3
• InChIKey: IBANDOWVNZFLGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6816792
• LogD (pH = 7.4): -0.9262441
• Log P: 0.17312069
• 摩尔折射率: 117.5834 cm^3
• 极化性: 40.860756 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.62
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6