1-{3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 627029
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C21H26N2O2/c24-20-5-2-10-23(20)17-4-1-3-16(11-17)21(25)22-12-18-14-6-7-15(9-8-14)19(18)13-22/h1,3-4,11,14-15,18-19H,2,5-10,12-13H2/t14-,15+,18-,19+
• InChIKey: PDNHYOQHZCBWKZ-FDCRZUCXSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-{3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]phenyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2714844
• LogD (pH = 7.4): 2.2714844
• Log P: 2.2714844
• 摩尔折射率: 96.983 cm^3
• 极化性: 37.220917 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.47
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2