7-(cyclopropylmethyl)-2-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 531929
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C21H28N2O3/c24-14-18-6-2-16(3-7-18)12-19(25)23-11-9-21(15-23)8-1-10-22(20(21)26)13-17-4-5-17/h2-3,6-7,17,24H,1,4-5,8-15H2
• InChIKey: DYBJFHMYWLYFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{[4-(hydroxymethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2165388
• LogD (pH = 7.4): 1.2165401
• Log P: 1.2165402
• 摩尔折射率: 100.352 cm^3
• 极化性: 38.79746 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.84
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5