2-(3-acetylbenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 708672
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cccc(c1)C(=O)C)CC1CC1
• InChI: InChI=1S/C21H26N2O3/c1-15(24)17-4-2-5-18(12-17)19(25)23-11-9-21(14-23)8-3-10-22(20(21)26)13-16-6-7-16/h2,4-5,12,16H,3,6-11,13-14H2,1H3
• InChIKey: SIXOBQWODCVZJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetylbenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-acetylbenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-acetylbenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.883377
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5613706
• LogD (pH = 7.4): 1.561372
• Log P: 1.561372
• 摩尔折射率: 99.8875 cm^3
• 极化性: 38.0235 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.74
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4