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

• ChemBase编号: 634552
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C12(C(=O)NCCC2)CN(Cc2cc(OC3CCCC3)ccc2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C20H28N2O2/c23-19-20(9-4-11-21-19)10-12-22(15-20)14-16-5-3-8-18(13-16)24-17-6-1-2-7-17/h3,5,8,13,17H,1-2,4,6-7,9-12,14-15H2,(H,21,23)
• InChIKey: QYVJEUHJNDTSGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(cyclopentyloxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[3-(cyclopentyloxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(cyclopentyloxy)benzyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.270323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51371765
• LogD (pH = 7.4): 0.85537547
• Log P: 2.8399062
• 摩尔折射率: 95.1933 cm^3
• 极化性: 37.33203 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.5
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4