(1R,9aR)-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-octahydro-1H-quinolizine-1-carboxamide

• ChemBase编号: 833915
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: c1(sc(nn1)N)C(NC(=O)[C@H]1[C@@H]2N(CCC1)CCCC2)(C)C
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C15H25N5OS/c1-15(2,13-18-19-14(16)22-13)17-12(21)10-6-5-9-20-8-4-3-7-11(10)20/h10-11H,3-9H2,1-2H3,(H2,16,19)(H,17,21)/t10-,11-/m1/s1
• InChIKey: YLPHYVDYMDQDSQ-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-octahydro-1H-quinolizine-1-carboxamide
• IUPAC传统名: (1R,9aR)-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-octahydro-1H-quinolizine-1-carboxamide
• 别名: (1R,9aR)-N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]octahydro-2H-quinolizine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.578328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.997918
• LogD (pH = 7.4): -0.38065067
• Log P: 1.1755941
• 摩尔折射率: 89.3988 cm^3
• 极化性: 33.628056 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 1.24
• LOG S: -2.62
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3