(1R,5R)-6-(2-aminopyridine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 527180
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: N1(C(=O)c2cc(ncc2)N)[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)c1ccnc(c1)N)N(C)C
• InChI: InChI=1S/C16H23N5O2/c1-19(2)16(23)20-8-11-3-4-13(10-20)21(9-11)15(22)12-5-6-18-14(17)7-12/h5-7,11,13H,3-4,8-10H2,1-2H3,(H2,17,18)/t11-,13+/m0/s1
• InChIKey: ZAOPKGZLWYFQDJ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-aminopyridine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(2-aminopyridine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(2-aminoisonicotinoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54229707
• LogD (pH = 7.4): -0.42473912
• Log P: -0.42299595
• 摩尔折射率: 88.3996 cm^3
• 极化性: 32.74636 Å^3
• 极化表面积: 82.77 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: -0.06
• LOG S: -2.77
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 1