9-(5-fluoro-2-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 404771
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: C(=O)(c1c(ccc(c1)F)C)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C23H26FN3O2/c1-17-2-3-19(24)14-20(17)22(29)26-12-8-23(9-13-26)7-4-21(28)27(16-23)15-18-5-10-25-11-6-18/h2-3,5-6,10-11,14H,4,7-9,12-13,15-16H2,1H3
• InChIKey: KIPBAKPGXRKEON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-fluoro-2-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-fluoro-2-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-fluoro-2-methylbenzoyl)-2-(pyridin-4-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): 2.2091017
• LogD (pH = 7.4): 2.317086
• Log P: 2.3187056
• 摩尔折射率: 109.8052 cm^3
• 极化性: 41.454426 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: 1.5
• LOG S: -2.06
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3