3-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N,N-dimethylaniline

• ChemBase编号: 658856
• 分子式: C24H29F2N3O
• 平均质量: 413.5033664
• 单一同位素质量: 413.227869
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C24H29F2N3O/c1-27(2)20-6-3-5-19(14-20)23(30)29-12-10-24(17-29)9-4-11-28(16-24)15-18-7-8-21(25)22(26)13-18/h3,5-8,13-14H,4,9-12,15-17H2,1-2H3
• InChIKey: AGTMDVRMBVEJTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N,N-dimethylaniline
• IUPAC传统名: 3-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N,N-dimethylaniline
• 别名: (3-{[7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8695314
• LogD (pH = 7.4): 3.5411277
• Log P: 3.9369414
• 摩尔折射率: 117.1854 cm^3
• 极化性: 43.532806 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: 2
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.49
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3