7-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 388308
• 分子式: C16H20ClFN2O3
• 平均质量: 342.7930032
• 单一同位素质量: 342.11464841
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(c(c(c1)Cl)OC)F)CCC2)C
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCCC2(C1)CN(C(=O)O2)C
• InChI: InChI=1S/C16H20ClFN2O3/c1-19-9-16(23-15(19)21)4-3-5-20(10-16)8-11-6-12(17)14(22-2)13(18)7-11/h6-7H,3-5,8-10H2,1-2H3
• InChIKey: XMHAEEBUBGFUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(3-chloro-5-fluoro-4-methoxybenzyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48404858
• LogD (pH = 7.4): 2.1639209
• Log P: 2.5863562
• 摩尔折射率: 85.1308 cm^3
• 极化性: 33.04501 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 1.91
• LOG S: -2.32
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3