2-[(4-chlorophenyl)methyl]-8-[2-(oxolan-3-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 667664
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: N1(C(=O)CC2(C1)CCN(CCC1COCC1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)CCC1COCC1
• InChI: InChI=1S/C21H29ClN2O2/c22-19-3-1-17(2-4-19)14-24-16-21(13-20(24)25)7-10-23(11-8-21)9-5-18-6-12-26-15-18/h1-4,18H,5-16H2
• InChIKey: YQUBBAIUKBEXPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[2-(oxolan-3-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[2-(oxolan-3-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[2-(tetrahydro-3-furanyl)ethyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0479987
• LogD (pH = 7.4): 0.06833339
• Log P: 2.3804488
• 摩尔折射率: 105.2601 cm^3
• 极化性: 41.05237 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.31
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5