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

• ChemBase编号: 522564
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC=C(C)C)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C18H26N4O2S/c1-4-5-15-16(25-20-19-15)18(24)21-10-13-6-7-14(11-21)22(17(13)23)9-8-12(2)3/h8,13-14H,4-7,9-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: KGYDJAPFTYQZBK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-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): 2.3878055
• LogD (pH = 7.4): 2.3878057
• Log P: 2.3878057
• 摩尔折射率: 99.4942 cm^3
• 极化性: 37.209263 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.71
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5