2-(cyclopropylmethyl)-9-[(2-fluoro-5-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 646024
• 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(Cc1c(ccc(c1)C)F)CC2)CC1CC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC2(CC1)CCC(=O)N(C2)CC1CC1)F
• InChI: InChI=1S/C21H29FN2O/c1-16-2-5-19(22)18(12-16)14-23-10-8-21(9-11-23)7-6-20(25)24(15-21)13-17-3-4-17/h2,5,12,17H,3-4,6-11,13-15H2,1H3
• InChIKey: HJURMLDCBRYHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[(2-fluoro-5-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[(2-fluoro-5-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(2-fluoro-5-methylbenzyl)-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): 0.46685517
• LogD (pH = 7.4): 2.2344275
• Log P: 3.2358866
• 摩尔折射率: 98.9624 cm^3
• 极化性: 38.068916 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: 3.36
• LOG S: -4.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4