1,9-dimethyl-10-oxo-N-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 407082
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(C(=O)NCc2sccc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)NCc1cccs1
• InChI: InChI=1S/C17H26N4O2S/c1-19-8-7-17(6-5-15(19)22)13-21(10-9-20(17)2)16(23)18-12-14-4-3-11-24-14/h3-4,11H,5-10,12-13H2,1-2H3,(H,18,23)
• InChIKey: NRRPORNRACGYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-10-oxo-N-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: 1,9-dimethyl-10-oxo-N-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: 1,9-dimethyl-10-oxo-N-(2-thienylmethyl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.086344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9659162
• LogD (pH = 7.4): -0.23591995
• Log P: 0.30770576
• 摩尔折射率: 94.9961 cm^3
• 极化性: 36.572647 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.76
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2