(1S,5R)-3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 751769
• 分子式: C16H21N5OS2
• 平均质量: 363.50084
• 单一同位素质量: 363.11875232
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: CC(c1nnc(s1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C16H21N5OS2/c1-10(2)14-18-19-16(24-14)20-5-11-3-4-13(7-20)21(15(11)22)6-12-8-23-9-17-12/h8-11,13H,3-7H2,1-2H3/t11-,13+/m0/s1
• InChIKey: QLIBOFCQJSWBFV-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-isopropyl-1,3,4-thiadiazol-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-isopropyl-1,3,4-thiadiazol-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1294215
• LogD (pH = 7.4): 2.129578
• Log P: 2.1295803
• 摩尔折射率: 95.7767 cm^3
• 极化性: 35.76401 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 0.42
• LOG S: -2.21
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4