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

• ChemBase编号: 773133
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(Cc2ncccc2)CC1
• Canonical SMILES: Fc1c(cccc1F)CN1CCCC2(C1=O)CCN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H23F2N3O/c22-18-7-3-5-16(19(18)23)13-26-11-4-8-21(20(26)27)9-12-25(15-21)14-17-6-1-2-10-24-17/h1-3,5-7,10H,4,8-9,11-15H2
• InChIKey: XJMFGEGGGXAPQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-(2-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): -0.00564117
• LogD (pH = 7.4): 1.7636204
• Log P: 2.7402282
• 摩尔折射率: 99.5799 cm^3
• 极化性: 38.04469 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: -3.16
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4