2-cyclopropyl-9-(oxan-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 652551
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C(=O)C(CC2(C1)CCN(C1CCOCC1)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1N(CC2(CC1c1ccccc1)CCN(CC2)C1CCOCC1)C1CC1
• InChI: InChI=1S/C23H32N2O2/c26-22-21(18-4-2-1-3-5-18)16-23(17-25(22)20-6-7-20)10-12-24(13-11-23)19-8-14-27-15-9-19/h1-5,19-21H,6-17H2
• InChIKey: IFZOFSVVZUJJND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(oxan-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(oxan-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-4-phenyl-9-(tetrahydro-2H-pyran-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2611632
• LogD (pH = 7.4): -0.20460181
• Log P: 2.1782537
• 摩尔折射率: 107.5064 cm^3
• 极化性: 42.148174 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.61
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3