3-methyl-7-[1-(2-phenylethyl)piperidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 607895
• 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)CN(C1CCN(CC1)CCc1ccccc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-22-16-21(26-20(22)25)11-5-12-24(17-21)19-9-14-23(15-10-19)13-8-18-6-3-2-4-7-18/h2-4,6-7,19H,5,8-17H2,1H3
• InChIKey: OVXKZPIHFXWAHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[1-(2-phenylethyl)piperidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[1-(2-phenylethyl)piperidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[1-(2-phenylethyl)-4-piperidinyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0071397
• LogD (pH = 7.4): 0.23375733
• Log P: 2.3127482
• 摩尔折射率: 103.8525 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
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.31
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4