9-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 516230
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CCC3(CC2)CCOCC3)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C22H29N3O2/c1-17-14-18(2)25(23-17)16-19-4-3-5-20(15-19)21(26)24-10-6-22(7-11-24)8-12-27-13-9-22/h3-5,14-15H,6-13,16H2,1-2H3
• InChIKey: XPMNYHAHOMLYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3666508
• LogD (pH = 7.4): 2.369384
• Log P: 2.3694189
• 摩尔折射率: 118.902 cm^3
• 极化性: 40.652157 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.16
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3