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

• ChemBase编号: 580049
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)CN2C(=O)OCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C19H25N3O3/c23-18(14-20-8-9-25-19(20)24)22-12-16-6-7-17(13-22)21(11-16)10-15-4-2-1-3-5-15/h1-5,16-17H,6-14H2/t16-,17-/m1/s1
• InChIKey: VBBYPPCWFJRZNZ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.369783
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7950982
• LogD (pH = 7.4): -0.05429683
• Log P: 1.1249017
• 摩尔折射率: 94.0982 cm^3
• 极化性: 36.726048 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: 1.61
• LOG S: -3.08
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4