9-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one

• ChemBase编号: 853863
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N1(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)CC(=O)N(C2(C1)CCCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC21CCCC2)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C28H32N4O3/c1-20-15-21(2)31(29-20)17-22-7-6-8-23(16-22)27(34)30-18-26(33)32(28(19-30)13-4-5-14-28)24-9-11-25(35-3)12-10-24/h6-12,15-16H,4-5,13-14,17-19H2,1-3H3
• InChIKey: OHUZOPTUCDBGHN-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}-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one
• IUPAC传统名: 9-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one
• 别名: 9-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one

理论计算性质

JChem

• Acid pKa: 14.249262
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4773605
• LogD (pH = 7.4): 3.4800935
• Log P: 3.4801285
• 摩尔折射率: 146.4618 cm^3
• 极化性: 51.427597 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.95
• LOG S: -5.75
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4