3-methyl-8-[1-(2-phenylethyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 465406
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(=O)N(CC2(O1)CCN(C1CCN(CC1)CCc1ccccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-22-17-21(26-20(22)25)10-15-24(16-11-21)19-8-13-23(14-9-19)12-7-18-5-3-2-4-6-18/h2-6,19H,7-17H2,1H3
• InChIKey: REZDSTKVEZPNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[1-(2-phenylethyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[1-(2-phenylethyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[1-(2-phenylethyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.46
• 极化表面积: 36.02 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.381072
• LogD (pH = 7.4): -0.7482958
• Log P: 1.8553452
• 摩尔折射率: 104.0733 cm^3
• 极化性: 40.643665 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4