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

• ChemBase编号: 508787
• 分子式: C19H23F2N5O
• 平均质量: 375.4156264
• 单一同位素质量: 375.18706682
• SMILES: N1(C(=O)Cn2ncnc2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)Cn1cncn1
• InChI: InChI=1S/C19H23F2N5O/c20-16-3-2-15(8-17(16)21)9-24-6-1-4-19(11-24)5-7-25(12-19)18(27)10-26-14-22-13-23-26/h2-3,8,13-14H,1,4-7,9-12H2
• InChIKey: BBBIHVQAMGTIRT-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}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 7-(3,4-difluorobenzyl)-2-(1H-1,2,4-triazol-1-ylacetyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6833961
• LogD (pH = 7.4): 0.9865174
• Log P: 1.3906384
• 摩尔折射率: 109.6627 cm^3
• 极化性: 36.78479 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.07
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4