1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 441439
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: C1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1
• InChI: InChI=1S/C16H22N4O2S/c17-14(21)16(3-4-16)15(22)20-6-11-1-2-13(20)8-19(5-11)7-12-9-23-10-18-12/h9-11,13H,1-8H2,(H2,17,21)/t11-,13+/m0/s1
• InChIKey: WRCPJUUFQFNMEU-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.69362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2851843
• LogD (pH = 7.4): -0.07484914
• Log P: 0.01956783
• 摩尔折射率: 86.8692 cm^3
• 极化性: 33.85639 Å^3
• 极化表面积: 79.53 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: 1
• Log P: -1.34
• LOG S: -1.8
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4