4-[(3,5-difluorophenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 705201
• 分子式: C20H27F2N3O
• 平均质量: 363.4446864
• 单一同位素质量: 363.21221894
• SMILES: C12(N(CCN(C1)Cc1cc(cc(c1)F)F)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H27F2N3O/c1-3-7-25-8-6-20(5-4-19(25)26)15-24(10-9-23(20)2)14-16-11-17(21)13-18(22)12-16/h3,11-13H,1,4-10,14-15H2,2H3
• InChIKey: ZGRCVKNXKRTCEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-difluorophenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(3,5-difluorophenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-(3,5-difluorobenzyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7343882
• LogD (pH = 7.4): 0.96991307
• Log P: 2.2944531
• 摩尔折射率: 99.8571 cm^3
• 极化性: 37.995228 Å^3
• 极化表面积: 26.79 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: 2.25
• LOG S: -3.77
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4