2-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 445545
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: C12(C(=O)NCCC2)CN(C2CCN(c3cc4c(cc3)CCC4)CC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H31N3O/c26-21-22(9-2-11-23-21)10-14-25(16-22)19-7-12-24(13-8-19)20-6-5-17-3-1-4-18(17)15-20/h5-6,15,19H,1-4,7-14,16H2,(H,23,26)
• InChIKey: MJXLPPFEDWHQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-4-piperidinyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.624592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66344047
• LogD (pH = 7.4): -0.07695759
• Log P: 2.8440144
• 摩尔折射率: 106.5351 cm^3
• 极化性: 40.600994 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.9
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2