1-{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 375362
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CN1C(=O)CCC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C21H27N3O3/c25-16-4-1-3-15(11-16)17-12-24(19(27)13-23-8-2-5-18(23)26)20-14-6-9-22(10-7-14)21(17)20/h1,3-4,11,14,17,20-21,25H,2,5-10,12-13H2/t17-,20+,21+/m0/s1
• InChIKey: NBGRTOFHSXNGOY-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.463997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1082556
• LogD (pH = 7.4): -0.34410948
• Log P: 0.21806307
• 摩尔折射率: 101.884 cm^3
• 极化性: 39.592808 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.19
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3