1-{2-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 621514
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CCN1C(=O)CCC1
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)CCN1CCCC1=O
• InChI: InChI=1S/C19H26N4O2/c24-18-5-3-9-21(18)10-11-22-12-15-6-7-16(22)14-23(13-15)19(25)17-4-1-2-8-20-17/h1-2,4,8,15-16H,3,5-7,9-14H2/t15-,16-/m1/s1
• InChIKey: IIHMLHLPVDSPOH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[(1R*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8383789
• LogD (pH = 7.4): -0.13719548
• Log P: 0.3291637
• 摩尔折射率: 95.458 cm^3
• 极化性: 36.76711 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.97
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4