3-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 708873
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CN2C(=O)OCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C20H27N3O4/c1-26-18-6-3-15(4-7-18)10-21-11-16-2-5-17(13-21)23(12-16)19(24)14-22-8-9-27-20(22)25/h3-4,6-7,16-17H,2,5,8-14H2,1H3/t16-,17+/m0/s1
• InChIKey: HMDYCBOQCJLUBG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.338829
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6265202
• LogD (pH = 7.4): 0.14692797
• Log P: 0.9672304
• 摩尔折射率: 100.5614 cm^3
• 极化性: 39.25852 Å^3
• 极化表面积: 62.32 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: 1.53
• LOG S: -3.23
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5