1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione

• ChemBase编号: 833366
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)C(=O)N2CCCC2)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C(=O)N1CCCC1
• InChI: InChI=1S/C19H24N4O3/c24-17(15-5-7-20-8-6-15)22-11-14-3-4-16(13-22)23(12-14)19(26)18(25)21-9-1-2-10-21/h5-8,14,16H,1-4,9-13H2/t14-,16+/m0/s1
• InChIKey: ZIKCRZFWTPAEFB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[oxo(1-pyrrolidinyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29938284
• LogD (pH = 7.4): -0.29656902
• Log P: -0.296533
• 摩尔折射率: 95.8671 cm^3
• 极化性: 36.483948 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.85
• LOG S: -1.53
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2