9-[(4-chloro-3-fluorophenyl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 329369
• 分子式: C21H28ClFN2O2
• 平均质量: 394.9106232
• 单一同位素质量: 394.18233405
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)Cl)F)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C21H28ClFN2O2/c22-18-4-3-16(12-19(18)23)13-24-9-7-21(8-10-24)6-5-20(26)25(15-21)14-17-2-1-11-27-17/h3-4,12,17H,1-2,5-11,13-15H2
• InChIKey: NFXHWZMSCFXHQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-chloro-3-fluorophenyl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-chloro-3-fluorophenyl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-chloro-3-fluorobenzyl)-2-(tetrahydrofuran-2-ylmethyl)-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): 0.8443269
• LogD (pH = 7.4): 2.5303137
• Log P: 2.9645216
• 摩尔折射率: 105.0387 cm^3
• 极化性: 40.76874 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4