7-[(2-fluoro-5-methoxyphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 581279
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)NCC=C)CC1
• Canonical SMILES: C=CCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C20H26FN3O3/c1-3-9-22-19(26)24-11-8-20(14-24)7-4-10-23(18(20)25)13-15-12-16(27-2)5-6-17(15)21/h3,5-6,12H,1,4,7-11,13-14H2,2H3,(H,22,26)
• InChIKey: RCUSILDOALFMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-allyl-7-(2-fluoro-5-methoxybenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.33641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6998566
• LogD (pH = 7.4): 1.699857
• Log P: 1.699857
• 摩尔折射率: 100.9005 cm^3
• 极化性: 38.34077 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4