(1S,5R)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 500810
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)c(nns1)C
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C16H22N6OS/c1-10-14(18-9-17-10)8-21-5-12-3-4-13(7-21)22(6-12)16(23)15-11(2)19-20-24-15/h9,12-13H,3-8H2,1-2H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: ITGGYPAWNSDDIP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• LOG S: -2.81
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.26

JChem

• 摩尔折射率: 93.5113 cm^3
• 极化性: 34.904274 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.055654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3335527
• LogD (pH = 7.4): 0.057603862
• Log P: 0.19836557