2-(4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 592301
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)COc2ccc(CN3CCC4(CC3)CCOCC4)cc2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C22H32N2O3/c25-21(24-11-1-2-12-24)18-27-20-5-3-19(4-6-20)17-23-13-7-22(8-14-23)9-15-26-16-10-22/h3-6H,1-2,7-18H2
• InChIKey: JCHYOYPJWRCNTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenoxy)-1-(pyrrolidin-1-yl)ethanone
• 别名: 9-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1177394
• LogD (pH = 7.4): 0.5923536
• Log P: 1.8960776
• 摩尔折射率: 107.0201 cm^3
• 极化性: 41.705517 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.31
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5