9-(2-fluoro-4-methylbenzoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 854276
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncccc3)CC2)c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C23H26FN3O2/c1-17-5-6-19(20(24)14-17)22(29)26-12-9-23(10-13-26)8-7-21(28)27(16-23)15-18-4-2-3-11-25-18/h2-6,11,14H,7-10,12-13,15-16H2,1H3
• InChIKey: URWUEMZKBXITOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-fluoro-4-methylbenzoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-fluoro-4-methylbenzoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-fluoro-4-methylbenzoyl)-2-(pyridin-2-ylmethyl)-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): 2.382491
• LogD (pH = 7.4): 2.39995
• Log P: 2.4001775
• 摩尔折射率: 109.283 cm^3
• 极化性: 41.45628 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.53
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3