3-[(2,3-difluoro-4-methylphenyl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 427380
• 分子式: C19H29F2N3
• 平均质量: 337.4504664
• 单一同位素质量: 337.23295438
• SMILES: C12(N(CCCN(C1)C)C)CCN(Cc1c(c(c(cc1)C)F)F)CC2
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)Cc1ccc(c(c1F)F)C)C
• InChI: InChI=1S/C19H29F2N3/c1-15-5-6-16(18(21)17(15)20)13-24-11-7-19(8-12-24)14-22(2)9-4-10-23(19)3/h5-6H,4,7-14H2,1-3H3
• InChIKey: PXCGGRHNDDGVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-difluoro-4-methylphenyl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3-[(2,3-difluoro-4-methylphenyl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3-(2,3-difluoro-4-methylbenzyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.527465
• LogD (pH = 7.4): -0.4229419
• Log P: 2.571122
• 摩尔折射率: 96.3309 cm^3
• 极化性: 36.613747 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.25
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 2