N-(4,5-dimethyl-3-{3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}thiophen-2-yl)-2-methylpropanamide

• ChemBase编号: 426915
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(c(sc(c1C)C)NC(=O)C(C)C)C(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1c(NC(=O)C(C)C)sc(c1C)C
• InChI: InChI=1S/C19H27N3O3S/c1-11(2)16(24)21-17-15(12(3)13(4)26-17)18(25)22-7-5-19(6-8-22)9-14(23)20-10-19/h11H,5-10H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: FPWROVHGVQYXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5-dimethyl-3-{3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}thiophen-2-yl)-2-methylpropanamide
• IUPAC传统名: N-(4,5-dimethyl-3-{3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}thiophen-2-yl)-2-methylpropanamide
• 别名: N-{4,5-dimethyl-3-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-2-thienyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 10.414138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7244842
• LogD (pH = 7.4): 2.7240903
• Log P: 2.7244895
• 摩尔折射率: 103.0218 cm^3
• 极化性: 38.461967 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.32
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3