2-{[4-(cyclopentyloxy)phenyl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 761460
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: N1(CC2(CN(CCC2)CCOC)CC1)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C23H36N2O2/c1-26-16-15-24-13-4-11-23(18-24)12-14-25(19-23)17-20-7-9-22(10-8-20)27-21-5-2-3-6-21/h7-10,21H,2-6,11-19H2,1H3
• InChIKey: KMLUFYAXSDKKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(cyclopentyloxy)phenyl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-{[4-(cyclopentyloxy)phenyl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[4-(cyclopentyloxy)benzyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6447145
• LogD (pH = 7.4): 1.0792145
• Log P: 3.61248
• 摩尔折射率: 111.3022 cm^3
• 极化性: 43.882767 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -2.36
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6