8-[(5-fluoro-2-methoxyphenyl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 563378
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(ccc(c1)F)OC)CC2)CCC(C)C
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CC1)OC(=O)N(C2)CCC(C)C)F
• InChI: InChI=1S/C20H29FN2O3/c1-15(2)6-9-23-14-20(26-19(23)24)7-10-22(11-8-20)13-16-12-17(21)4-5-18(16)25-3/h4-5,12,15H,6-11,13-14H2,1-3H3
• InChIKey: OJBGATGIGYKTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-fluoro-2-methoxyphenyl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(5-fluoro-2-methoxyphenyl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(5-fluoro-2-methoxybenzyl)-3-(3-methylbutyl)-1-oxa-3,8-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): 1.186547
• LogD (pH = 7.4): 2.8056643
• Log P: 3.1358268
• 摩尔折射率: 98.969 cm^3
• 极化性: 38.428 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.25
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6