N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 853718
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1sc(nn1)N)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1nnc(s1)N)C
• InChI: InChI=1S/C20H29N5O2S/c1-11(2)10-25-12(3)13(18-14(25)7-20(4,5)8-15(18)26)6-16(27)22-9-17-23-24-19(21)28-17/h11H,6-10H2,1-5H3,(H2,21,24)(H,22,27)
• InChIKey: GBPCALBFZSQZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.215378
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8621982
• LogD (pH = 7.4): 1.8622
• Log P: 1.8622006
• 摩尔折射率: 113.4023 cm^3
• 极化性: 41.87186 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.44
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6