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

• ChemBase编号: 562547
• 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)COc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C21H28N2O3/c1-16-4-2-5-18(12-16)26-14-19(24)23-11-9-21(15-23)8-3-10-22(20(21)25)13-17-6-7-17/h2,4-5,12,17H,3,6-11,13-15H2,1H3
• InChIKey: XSBJVRAVTOHPBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.576714
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1798737
• LogD (pH = 7.4): 2.1798751
• Log P: 2.1798751
• 摩尔折射率: 99.8175 cm^3
• 极化性: 38.78616 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.5
• LOG S: -3.93
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5