1-methyl-10-oxo-9-(prop-2-en-1-yl)-N-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 541245
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: N1(C(=O)NCc2sccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)NCc1cccs1
• InChI: InChI=1S/C19H28N4O2S/c1-3-9-22-10-8-19(7-6-17(22)24)15-23(12-11-21(19)2)18(25)20-14-16-5-4-13-26-16/h3-5,13H,1,6-12,14-15H2,2H3,(H,20,25)
• InChIKey: KMYBKQAHTVZKBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.049444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1909473
• LogD (pH = 7.4): 0.52804184
• Log P: 1.0389556
• 摩尔折射率: 104.1588 cm^3
• 极化性: 39.9989 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.65
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4