(1S,5R)-6-benzyl-3-[2-(methylamino)pyridine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 512262
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(ncc3)NC)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-22-19-11-16(9-10-23-19)20(26)24-13-17-7-8-18(14-24)25(21(17)27)12-15-5-3-2-4-6-15/h2-6,9-11,17-18H,7-8,12-14H2,1H3,(H,22,23)/t17-,18+/m0/s1
• InChIKey: LENHXIQNEORJFX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(methylamino)pyridine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(methylamino)pyridine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[2-(methylamino)isonicotinoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5144558
• LogD (pH = 7.4): 1.6017013
• Log P: 1.6029444
• 摩尔折射率: 105.4375 cm^3
• 极化性: 39.32232 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.95
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4