3-methyl-8-(piperidin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 466477
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: C1(=O)N(CC2(O1)CCN(CC1CNCCC1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)CC1CCCNC1
• InChI: InChI=1S/C14H25N3O2/c1-16-11-14(19-13(16)18)4-7-17(8-5-14)10-12-3-2-6-15-9-12/h12,15H,2-11H2,1H3
• InChIKey: XNLGZUHMHKJTKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(piperidin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-(piperidin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-(piperidin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.733288
• LogD (pH = 7.4): -3.5842094
• Log P: -0.0386795
• 摩尔折射率: 74.1302 cm^3
• 极化性: 29.28845 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.0
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2