1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 482906
• 分子式: C23H27F2N3O
• 平均质量: 399.4767864
• 单一同位素质量: 399.21221894
• SMILES: N1(C(=O)CCc2ccncc2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)CCc1ccncc1
• InChI: InChI=1S/C23H27F2N3O/c24-20-4-2-19(14-21(20)25)15-27-12-1-8-23(16-27)9-13-28(17-23)22(29)5-3-18-6-10-26-11-7-18/h2,4,6-7,10-11,14H,1,3,5,8-9,12-13,15-17H2
• InChIKey: RJYURSLLGKVKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 7-(3,4-difluorobenzyl)-2-[3-(4-pyridinyl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84556323
• LogD (pH = 7.4): 2.6300995
• Log P: 3.0359592
• 摩尔折射率: 109.2523 cm^3
• 极化性: 41.716362 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.71
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5