3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 694721
• 分子式: C18H25ClFN3O2
• 平均质量: 369.8614032
• 单一同位素质量: 369.16193296
• SMILES: c1(c(c(ccc1Cl)OC)F)CN1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: COc1ccc(c(c1F)CN1CCC2(CC1)N(C)CCCNC2=O)Cl
• InChI: InChI=1S/C18H25ClFN3O2/c1-22-9-3-8-21-17(24)18(22)6-10-23(11-7-18)12-13-14(19)4-5-15(25-2)16(13)20/h4-5H,3,6-12H2,1-2H3,(H,21,24)
• InChIKey: RAGPLTRVTWFVFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(6-chloro-2-fluoro-3-methoxybenzyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 12.672435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5034423
• LogD (pH = 7.4): 0.5334892
• Log P: 1.5418228
• 摩尔折射率: 97.2759 cm^3
• 极化性: 37.47616 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: 1.39
• LOG S: -3.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3