2-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 617311
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)C2(c3ccc(cc3)OC)CCCC2)CC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C22H30N2O3/c1-23-14-5-10-21(19(23)25)13-15-24(16-21)20(26)22(11-3-4-12-22)17-6-8-18(27-2)9-7-17/h6-9H,3-5,10-16H2,1-2H3
• InChIKey: FANJRVBJTZNXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-7-methyl-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): 2.5700529
• LogD (pH = 7.4): 2.5700533
• Log P: 2.5700533
• 摩尔折射率: 104.5326 cm^3
• 极化性: 40.698044 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.31
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3