1-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 778049
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C1(C(=O)N2CCC3(CN(Cc4c(onc4C)C)C(=O)C3)CC2)(CC1)C(=O)N
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C19H26N4O4/c1-12-14(13(2)27-21-12)10-23-11-18(9-15(23)24)5-7-22(8-6-18)17(26)19(3-4-19)16(20)25/h3-11H2,1-2H3,(H2,20,25)
• InChIKey: UDNVWLHWZLISKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({2-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-oxo-2,8-diazaspiro[4.5]dec-8-yl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.812754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0024937
• LogD (pH = 7.4): -1.0024515
• Log P: -1.002451
• 摩尔折射率: 98.0558 cm^3
• 极化性: 37.16357 Å^3
• 极化表面积: 109.74 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: 5
• 质子供体: 1
• Log P: -1.34
• LOG S: -2.1
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 4