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

• ChemBase编号: 419135
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(Cc2c(c(F)ccc2)F)CC1
• Canonical SMILES: Fc1c(cccc1F)CN1CCC2(C1)CCCN(C2=O)Cc1cccnc1
• InChI: InChI=1S/C21H23F2N3O/c22-18-6-1-5-17(19(18)23)14-25-11-8-21(15-25)7-3-10-26(20(21)27)13-16-4-2-9-24-12-16/h1-2,4-6,9,12H,3,7-8,10-11,13-15H2
• InChIKey: NOXIXNPGGFTZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-difluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2,3-difluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2,3-difluorobenzyl)-7-(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): -0.08216206
• LogD (pH = 7.4): 1.7558553
• Log P: 2.6587563
• 摩尔折射率: 100.1021 cm^3
• 极化性: 38.04388 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: -2.83
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4