7-(cyclopropylmethyl)-N-(4-ethylphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 336834
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Nc2ccc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C21H29N3O2/c1-2-16-6-8-18(9-7-16)22-20(26)24-13-11-21(15-24)10-3-12-23(19(21)25)14-17-4-5-17/h6-9,17H,2-5,10-15H2,1H3,(H,22,26)
• InChIKey: GTIOURJDULKSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-N-(4-ethylphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-N-(4-ethylphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-(cyclopropylmethyl)-N-(4-ethylphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.758004
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0152378
• LogD (pH = 7.4): 3.015239
• Log P: 3.0152392
• 摩尔折射率: 103.5882 cm^3
• 极化性: 39.227734 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: 2.87
• LOG S: -4.24
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4