N-ethyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 635142
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C19H26FN3O3/c1-3-21-18(25)23-10-8-19(13-23)7-4-9-22(17(19)24)12-14-11-15(26-2)5-6-16(14)20/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,21,25)
• InChIKey: HTUHBKJXCBFNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-ethyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-ethyl-7-(2-fluoro-5-methoxybenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.458016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3254148
• LogD (pH = 7.4): 1.3254151
• Log P: 1.3254151
• 摩尔折射率: 96.4864 cm^3
• 极化性: 36.75664 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2