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

• ChemBase编号: 590172
• 分子式: C17H23F2N3O
• 平均质量: 323.3808264
• 单一同位素质量: 323.18091881
• SMILES: C12(N(CCN(C1)Cc1cc(cc(c1)F)F)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C17H23F2N3O/c1-21-6-7-22(11-13-8-14(18)10-15(19)9-13)12-17(21)3-2-16(23)20-5-4-17/h8-10H,2-7,11-12H2,1H3,(H,20,23)
• InChIKey: TVRITTRTRNNVBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.25269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8255756
• LogD (pH = 7.4): -0.20103492
• Log P: 1.3395274
• 摩尔折射率: 85.7977 cm^3
• 极化性: 32.740963 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 0.37
• LOG S: -1.87
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2