2-(cyclopentylmethyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 327590
• 分子式: C21H29FN2O
• 平均质量: 344.4661632
• 单一同位素质量: 344.22639178
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(CC2CCCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)CC1CCCC1
• InChI: InChI=1S/C21H29FN2O/c22-19-8-6-18(7-9-19)15-24-12-3-10-21(20(24)25)11-13-23(16-21)14-17-4-1-2-5-17/h6-9,17H,1-5,10-16H2
• InChIKey: YGBSWJQIUAXQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(cyclopentylmethyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopentylmethyl)-7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.18330449
• LogD (pH = 7.4): 0.49029958
• Log P: 3.6789682
• 摩尔折射率: 98.574 cm^3
• 极化性: 38.14611 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.93
• LOG S: -3.57
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4