2-cyclopentyl-9-[(3-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 661404
• 分子式: C21H29FN2O
• 平均质量: 344.4661632
• 单一同位素质量: 344.22639178
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(F)ccc1)CC2)C1CCCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H29FN2O/c22-18-5-3-4-17(14-18)15-23-12-10-21(11-13-23)9-8-20(25)24(16-21)19-6-1-2-7-19/h3-5,14,19H,1-2,6-13,15-16H2
• InChIKey: RZBLGBVACRCCLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(3-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(3-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(3-fluorobenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.47676444
• LogD (pH = 7.4): 2.2379193
• Log P: 3.2965896
• 摩尔折射率: 98.3924 cm^3
• 极化性: 38.146164 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.7
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3