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

• ChemBase编号: 679380
• 分子式: C17H23ClFN3O
• 平均质量: 339.8354232
• 单一同位素质量: 339.15136827
• SMILES: C12(N(CCN(Cc3c(ccc(c3)F)Cl)C1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C17H23ClFN3O/c1-21-8-9-22(11-13-10-14(19)2-3-15(13)18)12-17(21)5-4-16(23)20-7-6-17/h2-3,10H,4-9,11-12H2,1H3,(H,20,23)
• InChIKey: AIDHWOOMUGTIRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.248489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3439
• LogD (pH = 7.4): 0.29567656
• Log P: 1.8008701
• 摩尔折射率: 90.3861 cm^3
• 极化性: 34.93279 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: 0.82
• LOG S: -2.38
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2