(1S,5R)-3-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 572929
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3c(=O)nccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)Cn1cccnc1=O
• InChI: InChI=1S/C19H21N5O3/c25-17(13-22-9-3-8-21-19(22)27)23-10-14-5-6-16(12-23)24(18(14)26)11-15-4-1-2-7-20-15/h1-4,7-9,14,16H,5-6,10-13H2/t14-,16+/m0/s1
• InChIKey: LBOLMVHBLDGLHG-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-oxopyrimidin-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-oxo-1(2H)-pyrimidinyl)acetyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.21447
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.976068
• LogD (pH = 7.4): -0.9586226
• Log P: -0.95839524
• 摩尔折射率: 97.1539 cm^3
• 极化性: 37.188087 Å^3
• 极化表面积: 86.18 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: 5
• 质子供体: 0
• Log P: -1.15
• LOG S: -0.91
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 4