(1R,5R)-N,N-dimethyl-6-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 652835
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)nc([nH]2)C)N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-12-20-16-7-5-14(8-17(16)21-12)18(25)24-10-13-4-6-15(24)11-23(9-13)19(26)22(2)3/h5,7-8,13,15H,4,6,9-11H2,1-3H3,(H,20,21)/t13-,15+/m0/s1
• InChIKey: BALXKSDCEAJHPD-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.201549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15789923
• LogD (pH = 7.4): 0.43335018
• Log P: 0.43846783
• 摩尔折射率: 98.8938 cm^3
• 极化性: 38.54449 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.1
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 1