1-ethyl-4-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 852508
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H26N4O2/c1-2-23-10-8-17(11-20(23)26)21(27)25-13-16-6-7-19(15-25)24(12-16)14-18-5-3-4-9-22-18/h3-5,8-11,16,19H,2,6-7,12-15H2,1H3/t16-,19-/m1/s1
• InChIKey: SINRHSSEHWZZMR-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-{[(1R*,5R*)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.97986406
• LogD (pH = 7.4): 0.48266026
• Log P: 0.6782876
• 摩尔折射率: 105.1104 cm^3
• 极化性: 40.16681 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: 0.09
• LOG S: -1.96
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4