4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 637546
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2ccncc2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C1CC(CN1Cc1ccncc1)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C20H25N3O2/c24-19-8-16(10-22(19)9-13-3-5-21-6-4-13)20(25)23-11-17-14-1-2-15(7-14)18(17)12-23/h3-6,14-18H,1-2,7-12H2/t14-,15+,16?,17-,18+
• InChIKey: FUTPVHXZSJCOQI-NUIAMIPMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-1-(4-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28722283
• LogD (pH = 7.4): 0.3952075
• Log P: 0.39682713
• 摩尔折射率: 93.8898 cm^3
• 极化性: 36.55764 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.23
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3