4-(2-chloro-4,5-difluorobenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 491016
• 分子式: C17H20ClF2N3O2
• 平均质量: 371.8094064
• 单一同位素质量: 371.12121102
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)c(cc(c(c1)F)F)Cl
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C17H20ClF2N3O2/c1-22-6-7-23(10-17(22)3-2-15(24)21-5-4-17)16(25)11-8-13(19)14(20)9-12(11)18/h8-9H,2-7,10H2,1H3,(H,21,24)
• InChIKey: UQDOJAFQYXLHKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.80962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8599798
• LogD (pH = 7.4): 0.8389178
• Log P: 1.3001677
• 摩尔折射率: 90.9316 cm^3
• 极化性: 34.25947 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1