(1S,5R)-3-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 434513
• 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)CCc3cn(nc3)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-23-11-15(10-22-23)5-8-19(26)24-12-16-6-7-18(14-24)25(20(16)27)13-17-4-2-3-9-21-17/h2-4,9-11,16,18H,5-8,12-14H2,1H3/t16-,18+/m0/s1
• InChIKey: BJKNAZLSZUNESW-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(1-methylpyrazol-4-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-6-(pyridin-2-ylmethyl)-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: 0
• LogD (pH = 5.5): 0.45199853
• LogD (pH = 7.4): 0.46954602
• Log P: 0.46977466
• 摩尔折射率: 111.9638 cm^3
• 极化性: 38.82243 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.18
• LOG S: -1.74
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5