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

• ChemBase编号: 633006
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(ccc1)C)CC(=O)N(C)C
• Canonical SMILES: Cc1cccc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H26N4O2/c1-13-5-4-6-15(19-13)10-21-9-14-7-8-16(11-21)22(18(14)24)12-17(23)20(2)3/h4-6,14,16H,7-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: ALIBANYQWBMNKO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-[(6-methylpyridin-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-[(6-methylpyridin-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[(6-methyl-2-pyridinyl)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): -1.4644123
• LogD (pH = 7.4): -0.2979144
• Log P: -0.21412522
• 摩尔折射率: 91.758 cm^3
• 极化性: 35.78271 Å^3
• 极化表面积: 56.75 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: -0.11
• LOG S: -1.53
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4