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

• ChemBase编号: 484820
• 分子式: C18H25ClFN3O2
• 平均质量: 369.8614032
• 单一同位素质量: 369.16193296
• SMILES: C12(N(CCN(C1)Cc1cc(c(c(c1)Cl)OC)F)C)CCC(=O)NCC2
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H25ClFN3O2/c1-22-7-8-23(12-18(22)4-3-16(24)21-6-5-18)11-13-9-14(19)17(25-2)15(20)10-13/h9-10H,3-8,11-12H2,1-2H3,(H,21,24)
• InChIKey: QATLFXUHVRDHIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.139607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5337001
• LogD (pH = 7.4): 0.08103867
• Log P: 1.6431988
• 摩尔折射率: 96.8493 cm^3
• 极化性: 37.49807 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.42
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3