4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-1-(3-hydroxyphenyl)pyrrolidin-2-one

• ChemBase编号: 430108
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)C2CN(C(=O)C2)c2cc(O)ccc2)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C20H24N2O3/c23-16-3-1-2-15(8-16)22-9-14(7-19(22)24)20(25)21-10-17-12-4-5-13(6-12)18(17)11-21/h1-3,8,12-14,17-18,23H,4-7,9-11H2/t12-,13+,14?,17-,18+
• InChIKey: GDNXGMUESGZMQU-SLFYWEJWSA-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-(3-hydroxyphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1-(3-hydroxyphenyl)pyrrolidin-2-one
• 别名: 4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-1-(3-hydroxyphenyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 9.211154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2443354
• LogD (pH = 7.4): 1.237803
• Log P: 1.2444196
• 摩尔折射率: 93.1926 cm^3
• 极化性: 36.215652 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.23
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2