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

• ChemBase编号: 325197
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3n(ccn3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nccn1C)N(C)C
• InChI: InChI=1S/C15H25N5O/c1-17(2)15(21)20-9-12-4-5-13(10-20)19(8-12)11-14-16-6-7-18(14)3/h6-7,12-13H,4-5,8-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: KDAXSAZJDVNFHV-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3317056
• LogD (pH = 7.4): -0.23933464
• Log P: -0.14907826
• 摩尔折射率: 82.392 cm^3
• 极化性: 31.579538 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.05
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2