N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-3-ethyl-5-hydroxyadamantane-1-carboxamide

• ChemBase编号: 663510
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(sc(nn1)N)C(NC(=O)C12CC3(CC(C1)(CC(C2)C3)CC)O)(C)C
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C18H28N4O2S/c1-4-16-5-11-6-17(8-16,10-18(24,7-11)9-16)12(23)20-15(2,3)13-21-22-14(19)25-13/h11,24H,4-10H2,1-3H3,(H2,19,22)(H,20,23)
• InChIKey: HQPRTWKDGBYZMO-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]-3-ethyl-5-hydroxyadamantane-1-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-3-ethyl-5-hydroxyadamantane-1-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.528841
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6554433
• LogD (pH = 7.4): 1.6554551
• Log P: 1.6554581
• 摩尔折射率: 98.5171 cm^3
• 极化性: 37.534588 Å^3
• 极化表面积: 101.13 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: 4
• 质子供体: 3
• Log P: 1.54
• LOG S: -3.17
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 4