2-(cyclopropylmethyl)-9-[2-(4-fluoro-3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 415770
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(c(cc1)F)C)CC2)CC1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C22H29FN2O2/c1-16-12-18(4-5-19(16)23)13-21(27)24-10-8-22(9-11-24)7-6-20(26)25(15-22)14-17-2-3-17/h4-5,12,17H,2-3,6-11,13-15H2,1H3
• InChIKey: ZCLOWYUFKDKXGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[2-(4-fluoro-3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[2-(4-fluoro-3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(4-fluoro-3-methylphenyl)acetyl]-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): 2.572647
• LogD (pH = 7.4): 2.5726476
• Log P: 2.5726476
• 摩尔折射率: 103.3429 cm^3
• 极化性: 39.612755 Å^3
• 极化表面积: 40.62 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: 3.05
• LOG S: -4.52
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4