N-methyl-5-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-carboxamide

• ChemBase编号: 399195
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3oc(C(=O)NC)cc3)C[C@H](C1)CC2
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H24N4O3/c1-21-19(25)18-8-7-16(27-18)13-23-10-14-5-6-15(23)12-24(11-14)20(26)17-4-2-3-9-22-17/h2-4,7-9,14-15H,5-6,10-13H2,1H3,(H,21,25)/t14-,15-/m1/s1
• InChIKey: TUUUXWCOAIJJHM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-carboxamide
• 别名: N-methyl-5-{[(1R*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.80697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83476794
• LogD (pH = 7.4): 0.5013144
• Log P: 0.6356591
• 摩尔折射率: 101.1285 cm^3
• 极化性: 38.2378 Å^3
• 极化表面积: 78.68 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: 1
• Log P: -0.35
• LOG S: -2.9
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4