7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 379203
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CCC2(C1)COCC2)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CCN(CC1)Cc1cccnc1)COCC2
• InChI: InChI=1S/C19H27N3O2/c23-18-3-6-19(7-11-24-15-19)14-22(18)17-4-9-21(10-5-17)13-16-2-1-8-20-12-16/h1-2,8,12,17H,3-7,9-11,13-15H2
• InChIKey: SXJMPKADPLKSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1349533
• LogD (pH = 7.4): -0.38152573
• Log P: 0.2540384
• 摩尔折射率: 93.3264 cm^3
• 极化性: 36.448677 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -1.19
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3