1-[(2-fluorophenyl)methoxy]-8-(3,4,5-trimethoxybenzoyl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 715165
• 分子式: C25H29FN2O6
• 平均质量: 472.5059632
• 单一同位素质量: 472.20096488
• SMILES: N1(C2(CCN(C(=O)c3cc(c(c(c3)OC)OC)OC)CC2)CCC1=O)OCc1c(F)cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCC2(CC1)CCC(=O)N2OCc1ccccc1F
• InChI: InChI=1S/C25H29FN2O6/c1-31-20-14-18(15-21(32-2)23(20)33-3)24(30)27-12-10-25(11-13-27)9-8-22(29)28(25)34-16-17-6-4-5-7-19(17)26/h4-7,14-15H,8-13,16H2,1-3H3
• InChIKey: OVKNYNPWBPCGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methoxy]-8-(3,4,5-trimethoxybenzoyl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methoxy]-8-(3,4,5-trimethoxybenzoyl)-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-[(2-fluorobenzyl)oxy]-8-(3,4,5-trimethoxybenzoyl)-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2209744
• LogD (pH = 7.4): 2.2209747
• Log P: 2.2209747
• 摩尔折射率: 123.0058 cm^3
• 极化性: 47.077766 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.09
• LOG S: -5.28
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 7