7-[(3,4-difluorophenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 843327
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(Cc2cnccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1cccnc1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H23F2N3O/c22-18-5-4-16(11-19(18)23)14-26-9-2-6-21(20(26)27)7-10-25(15-21)13-17-3-1-8-24-12-17/h1,3-5,8,11-12H,2,6-7,9-10,13-15H2
• InChIKey: YQFUCWXDQYMOQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6075931
• LogD (pH = 7.4): 0.91501546
• Log P: 2.6587563
• 摩尔折射率: 100.1021 cm^3
• 极化性: 38.04402 Å^3
• 极化表面积: 36.44 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: 2.31
• LOG S: -2.96
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4