7-[(3-methylphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 457146
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)NCC=C)CC1
• Canonical SMILES: C=CCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H27N3O2/c1-3-10-21-19(25)23-12-9-20(15-23)8-5-11-22(18(20)24)14-17-7-4-6-16(2)13-17/h3-4,6-7,13H,1,5,8-12,14-15H2,2H3,(H,21,25)
• InChIKey: MEPLYWKTQWYFGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-allyl-7-(3-methylbenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.211699
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2282474
• LogD (pH = 7.4): 2.2282476
• Log P: 2.2282476
• 摩尔折射率: 99.2621 cm^3
• 极化性: 37.883026 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4