2-{[3-(benzyloxy)phenyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 431551
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2cc(OCc3ccccc3)ccc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-24-13-6-11-23(22(24)26)12-14-25(18-23)16-20-9-5-10-21(15-20)27-17-19-7-3-2-4-8-19/h2-5,7-10,15H,6,11-14,16-18H2,1H3
• InChIKey: UJAYJSMDTLQAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(benzyloxy)phenyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[3-(benzyloxy)phenyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(benzyloxy)benzyl]-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): 0.068117395
• LogD (pH = 7.4): 1.4088668
• Log P: 3.4333534
• 摩尔折射率: 108.2894 cm^3
• 极化性: 42.14047 Å^3
• 极化表面积: 32.78 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: 3.82
• LOG S: -3.3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5