(1S,5R)-3-(5-methylpyrazine-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 444345
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncc(nc3)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C19H21N5O2/c1-13-8-22-17(9-21-13)19(26)23-10-14-5-6-16(12-23)24(18(14)25)11-15-4-2-3-7-20-15/h2-4,7-9,14,16H,5-6,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: NAFMKYKWYVXPSZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-methylpyrazine-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-methylpyrazine-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methyl-2-pyrazinyl)carbonyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.31861794
• LogD (pH = 7.4): -0.30117115
• Log P: -0.3009438
• 摩尔折射率: 94.3137 cm^3
• 极化性: 36.34632 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.74
• LOG S: -1.14
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3