8-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 315512
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(=O)N(CC2(O1)CCN(C1CCN(c3cc4c(cc3)CCC4)CC1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H31N3O2/c1-23-16-22(27-21(23)26)9-13-25(14-10-22)19-7-11-24(12-8-19)20-6-5-17-3-2-4-18(17)15-20/h5-6,15,19H,2-4,7-14,16H2,1H3
• InChIKey: ZSAOLUGOPCSYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-3-methyl-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: 0
• LogD (pH = 5.5): -0.58819234
• LogD (pH = 7.4): 0.8972786
• Log P: 2.7410166
• 摩尔折射率: 108.0854 cm^3
• 极化性: 41.28816 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.06
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2