4-{[4-(cyclopentyloxy)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 364144
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C12(N(CCN(C1)Cc1ccc(OC3CCCC3)cc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C23H35N3O2/c1-24-14-13-23(12-11-22(24)27)18-26(16-15-25(23)2)17-19-7-9-21(10-8-19)28-20-5-3-4-6-20/h7-10,20H,3-6,11-18H2,1-2H3
• InChIKey: DAHZUVOEPVQIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(cyclopentyloxy)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[4-(cyclopentyloxy)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[4-(cyclopentyloxy)benzyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7140667
• LogD (pH = 7.4): 0.89437956
• Log P: 2.4748302
• 摩尔折射率: 113.138 cm^3
• 极化性: 44.387672 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.31
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4