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

• ChemBase编号: 847662
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nnc(s1)C(C)C)C
• InChI: InChI=1S/C17H26N4OS/c1-11(2)7-8-21-14-6-5-13(16(21)22)9-20(10-14)17-19-18-15(23-17)12(3)4/h7,12-14H,5-6,8-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: CXCMSZCRIPWKJJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-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-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-isopropyl-1,3,4-thiadiazol-2-yl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.026073
• LogD (pH = 7.4): 3.0260882
• Log P: 3.0260885
• 摩尔折射率: 95.5961 cm^3
• 极化性: 35.44311 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.72
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4