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

• ChemBase编号: 457371
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3CC3)CC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)F
• InChI: InChI=1S/C21H27FN2O3/c1-27-18-5-4-16(22)12-17(18)20(26)23-10-8-21(9-11-23)7-6-19(25)24(14-21)13-15-2-3-15/h4-5,12,15H,2-3,6-11,13-14H2,1H3
• InChIKey: HMEIOLINMCBMKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(5-fluoro-2-methoxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(5-fluoro-2-methoxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(5-fluoro-2-methoxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.921389
• LogD (pH = 7.4): 1.9213896
• Log P: 1.9213896
• 摩尔折射率: 100.7135 cm^3
• 极化性: 38.34614 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.76
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4