1-{2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 706662
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CN1C(=O)CCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C22H29N3O3/c1-28-17-6-4-15(5-7-17)18-13-25(20(27)14-24-10-2-3-19(24)26)21-16-8-11-23(12-9-16)22(18)21/h4-7,16,18,21-22H,2-3,8-14H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: CTQBPZINDWZRJZ-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2R,3R,6R)-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)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: 19.419958
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.142289
• LogD (pH = 7.4): -0.36893898
• Log P: 0.5417667
• 摩尔折射率: 106.3663 cm^3
• 极化性: 41.502205 Å^3
• 极化表面积: 53.09 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: 1.69
• LOG S: -3.44
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4