N,N-dimethyl-2-[(1S,5R)-3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 865769
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)[C@@H]2CN(Cc3nc4c(n3C)cccc4)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H27N5O2/c1-22(2)19(26)13-25-15-9-8-14(20(25)27)10-24(11-15)12-18-21-16-6-4-5-7-17(16)23(18)3/h4-7,14-15H,8-13H2,1-3H3/t14-,15+/m0/s1
• InChIKey: KBBMGCUBBMHTDM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[(1-methyl-1H-benzimidazol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7571376
• LogD (pH = 7.4): 0.3096272
• Log P: 0.37380585
• 摩尔折射率: 102.9798 cm^3
• 极化性: 40.986195 Å^3
• 极化表面积: 61.68 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: 1.63
• LOG S: -3.29
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4