1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-(3-phenylpyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 654697
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)CN2CC(CC2)c2ccccc2)CCC2(OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H28N2O2/c23-19(22-12-9-20(10-13-22)8-4-14-24-20)16-21-11-7-18(15-21)17-5-2-1-3-6-17/h1-3,5-6,18H,4,7-16H2
• InChIKey: JTRLHXICFYQPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-(3-phenylpyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-(3-phenylpyrrolidin-1-yl)ethanone
• 别名: 8-[(3-phenyl-1-pyrrolidinyl)acetyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.074973
• LogD (pH = 7.4): 0.69793755
• Log P: 1.5038888
• 摩尔折射率: 95.702 cm^3
• 极化性: 37.273525 Å^3
• 极化表面积: 32.78 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: 2.43
• LOG S: -3.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3