7-(cyclopropylmethyl)-2-[2-(4-methoxyphenyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 513748
• 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)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C21H28N2O3/c1-26-18-7-5-16(6-8-18)13-19(24)23-12-10-21(15-23)9-2-11-22(20(21)25)14-17-3-4-17/h5-8,17H,2-4,9-15H2,1H3
• InChIKey: YDGVEEIAGGXHKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8262173
• LogD (pH = 7.4): 1.8262186
• Log P: 1.8262187
• 摩尔折射率: 99.9993 cm^3
• 极化性: 38.859154 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: 2.32
• LOG S: -3.78
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5