N-[(2S)-1-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase编号: 647254
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)[C@@H](NC(=O)C)CCSC)CC2
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)N(C)CCNC2=O)NC(=O)C
• InChI: InChI=1S/C16H28N4O3S/c1-12(21)18-13(4-11-24-3)14(22)20-8-5-16(6-9-20)15(23)17-7-10-19(16)2/h13H,4-11H2,1-3H3,(H,17,23)(H,18,21)/t13-/m0/s1
• InChIKey: DRVADFNCGCOLAT-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• 别名: N-[(1S)-1-[(1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]-3-(methylthio)propyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.878086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.764056
• LogD (pH = 7.4): -1.5781605
• Log P: -1.4898818
• 摩尔折射率: 94.9708 cm^3
• 极化性: 36.999836 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.51
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5