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

• ChemBase编号: 436168
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)7-9-23-16-5-4-15(19(23)25)11-22(12-16)18(24)14-6-8-21-17(10-14)20-3/h6-8,10,15-16H,4-5,9,11-12H2,1-3H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: ABKWCBWWBWWXKA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(methylamino)isonicotinoyl]-6-(3-methyl-2-buten-1-yl)-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): 1.1512285
• LogD (pH = 7.4): 1.2384742
• Log P: 1.2397174
• 摩尔折射率: 99.9431 cm^3
• 极化性: 36.860535 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: 1.52
• LOG S: -3.0
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4