N-(2-methyl-1-oxo-1-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}propan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 829996
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C16H21N3O4S/c1-15(2,18-12(20)11-5-3-8-24-11)13(21)19-7-4-6-16(10-19)9-17-14(22)23-16/h3,5,8H,4,6-7,9-10H2,1-2H3,(H,17,22)(H,18,20)
• InChIKey: LIJXXTXZXHRLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-oxo-1-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}propan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2-methyl-1-oxo-1-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}propan-2-yl)thiophene-2-carboxamide
• 别名: N-[1,1-dimethyl-2-oxo-2-(2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)ethyl]-2-thiophenecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.6810465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93932873
• LogD (pH = 7.4): 0.9393267
• Log P: 0.93932873
• 摩尔折射率: 87.9794 cm^3
• 极化性: 33.879253 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.78
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3