8-(5-chloro-3-fluoropyridin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 441982
• 分子式: C20H22ClFN4O
• 平均质量: 388.8662832
• 单一同位素质量: 388.14661724
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(cc1F)Cl)CCC2)Cc1cnccc1
• Canonical SMILES: Clc1cnc(c(c1)F)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C20H22ClFN4O/c21-16-9-17(22)19(24-11-16)25-8-2-5-20(13-25)6-4-18(27)26(14-20)12-15-3-1-7-23-10-15/h1,3,7,9-11H,2,4-6,8,12-14H2
• InChIKey: XSEUKXVEJBEJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloro-3-fluoropyridin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-chloro-3-fluoropyridin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-chloro-3-fluoropyridin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• LogD (pH = 7.4): 2.7510612
• Log P: 2.7520728
• 摩尔折射率: 103.1282 cm^3
• 极化性: 39.012436 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.679641

Provided by Chembridge

• Log P: 2.26
• LOG S: -2.67
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0