(1S,5R)-3-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 461068
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3nccc3C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CCn1nccc1C
• InChI: InChI=1S/C20H25N5O2/c1-15-7-10-22-25(15)11-8-19(26)23-12-16-5-6-18(14-23)24(20(16)27)13-17-4-2-3-9-21-17/h2-4,7,9-10,16,18H,5-6,8,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: XCFNBCRUNICCHQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(5-methylpyrazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -0.9
• 极化表面积: 71.33 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28395787
• LogD (pH = 7.4): 0.30178288
• Log P: 0.3020151
• 摩尔折射率: 111.9889 cm^3
• 极化性: 38.825497 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5