N-[(2S)-4-methyl-1-{4-[4-methyl-2,5-dioxo-1-(thiophen-3-ylmethyl)imidazolidin-4-yl]piperidin-1-yl}-1-oxopentan-2-yl]acetamide

• ChemBase编号: 412436
• 分子式: C22H32N4O4S
• 平均质量: 448.57888
• 单一同位素质量: 448.21442652
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC1)C)Cc1cscc1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1)NC(=O)C)C
• InChI: InChI=1S/C22H32N4O4S/c1-14(2)11-18(23-15(3)27)19(28)25-8-5-17(6-9-25)22(4)20(29)26(21(30)24-22)12-16-7-10-31-13-16/h7,10,13-14,17-18H,5-6,8-9,11-12H2,1-4H3,(H,23,27)(H,24,30)/t18-,22?/m0/s1
• InChIKey: SCYSHCSGIWMHGU-HXBUSHRASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-4-methyl-1-{4-[4-methyl-2,5-dioxo-1-(thiophen-3-ylmethyl)imidazolidin-4-yl]piperidin-1-yl}-1-oxopentan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-4-methyl-1-{4-[4-methyl-2,5-dioxo-1-(thiophen-3-ylmethyl)imidazolidin-4-yl]piperidin-1-yl}-1-oxopentan-2-yl]acetamide
• 别名: N-[(1S)-3-methyl-1-({4-[4-methyl-2,5-dioxo-1-(3-thienylmethyl)-4-imidazolidinyl]-1-piperidinyl}carbonyl)butyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.2286825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3549844
• LogD (pH = 7.4): 1.3549217
• Log P: 1.3549852
• 摩尔折射率: 117.6311 cm^3
• 极化性: 45.583416 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -4.79
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6