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

• ChemBase编号: 749994
• 分子式: C20H29F2N3O2
• 平均质量: 381.4599664
• 单一同位素质量: 381.22278362
• SMILES: C12(N(CCN(C1)Cc1cc(cc(c1)F)F)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H29F2N3O2/c1-23-7-8-24(14-16-11-17(21)13-18(22)12-16)15-20(23)4-3-19(26)25(6-5-20)9-10-27-2/h11-13H,3-10,14-15H2,1-2H3
• InChIKey: VDVFPVHADWAPIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4930904
• LogD (pH = 7.4): 0.21921624
• Log P: 1.5162278
• 摩尔折射率: 101.7379 cm^3
• 极化性: 38.963757 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.2
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5