9-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 555372
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC3(CC2)OCCCC3OC)cc1
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H29N3O3/c1-16-15-17(2)25(23-16)19-8-6-18(7-9-19)21(26)24-12-10-22(11-13-24)20(27-3)5-4-14-28-22/h6-9,15,20H,4-5,10-14H2,1-3H3
• InChIKey: RINDWXHQSIJSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9902173
• LogD (pH = 7.4): 1.9915155
• Log P: 1.9915321
• 摩尔折射率: 109.6525 cm^3
• 极化性: 42.10381 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.81
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3