(1R,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 835065
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3nc([nH]c3)CCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H31N5O/c1-4-5-6-17-19-9-15(20-17)12-22-10-14-7-8-16(22)13-23(11-14)18(24)21(2)3/h9,14,16H,4-8,10-13H2,1-3H3,(H,19,20)/t14-,16-/m1/s1
• InChIKey: NPVDXRITCFCWDF-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.286493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20032799
• LogD (pH = 7.4): 1.1506702
• Log P: 1.348289
• 摩尔折射率: 95.9157 cm^3
• 极化性: 37.09954 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.81
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5