1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 475221
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCN1OCCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C22H31N3O3/c1-27-18-5-3-16(4-6-18)19-15-25(20(26)9-13-24-10-2-14-28-24)21-17-7-11-23(12-8-17)22(19)21/h3-6,17,19,21-22H,2,7-15H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: PZDNJPHRHQKUKU-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: (3R*,3aR*,7aR*)-1-(3-isoxazolidin-2-ylpropanoyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8812494
• LogD (pH = 7.4): -0.10877735
• Log P: 0.826382
• 摩尔折射率: 107.7478 cm^3
• 极化性: 42.507217 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.4
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5