(1S,5R)-3-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 417109
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H22N4O3/c1-20-14-4-2-13(17(20)24)9-22(10-14)18(25)12-3-5-16-15(8-12)19-11-21(16)6-7-23/h3,5,8,11,13-14,23H,2,4,6-7,9-10H2,1H3/t13-,14+/m0/s1
• InChIKey: WSIATTKYSKZMDY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[1-(2-hydroxyethyl)-1,3-benzodiazole-5-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[1-(2-hydroxyethyl)-1H-benzimidazol-5-yl]carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.456239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21572462
• LogD (pH = 7.4): -0.15215173
• Log P: -0.15125977
• 摩尔折射率: 92.574 cm^3
• 极化性: 36.195427 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.05
• LOG S: -2.11
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3