N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 578966
• 分子式: C12H19N5O2S2
• 平均质量: 329.44156
• 单一同位素质量: 329.09801687
• SMILES: c1(sc(nn1)N)C(NC(=O)C1NC(=O)C(SC1)(C)C)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C12H19N5O2S2/c1-11(2,9-16-17-10(13)21-9)15-7(18)6-5-20-12(3,4)8(19)14-6/h6H,5H2,1-4H3,(H2,13,17)(H,14,19)(H,15,18)
• InChIKey: APUMGJFYJRGYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.499345
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.08651092
• LogD (pH = 7.4): -0.08681098
• Log P: -0.08650499
• 摩尔折射率: 84.4847 cm^3
• 极化性: 31.677534 Å^3
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.06
• LOG S: -2.96
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 3