9-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 707073
• 分子式: C19H30ClN5O2
• 平均质量: 395.9268
• 单一同位素质量: 395.20880291
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2nn(c(c2Cl)C)C)CCC1=O)C
• InChI: InChI=1S/C19H30ClN5O2/c1-14-16(20)17(21-23(14)4)18(27)24-9-7-19(8-10-24)6-5-15(26)25(13-19)12-11-22(2)3/h5-13H2,1-4H3
• InChIKey: NXISEDUZLSMXIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-2-[2-(dimethylamino)ethyl]-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): -2.062935
• LogD (pH = 7.4): -0.30762073
• Log P: 0.7917425
• 摩尔折射率: 118.5969 cm^3
• 极化性: 40.684464 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.47
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4