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

• ChemBase编号: 643440
• 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(Cc2ncccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ccccn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H23F2N3O/c22-18-6-5-16(12-19(18)23)13-26-10-3-7-21(20(26)27)8-11-25(15-21)14-17-4-1-2-9-24-17/h1-2,4-6,9,12H,3,7-8,10-11,13-15H2
• InChIKey: GGDPOXJXBDPNIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-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): -0.047612295
• LogD (pH = 7.4): 1.7173822
• Log P: 2.7402282
• 摩尔折射率: 99.5799 cm^3
• 极化性: 38.044838 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: -3.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4