(4S)-3-(2-oxo-2-{1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}ethyl)-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 562631
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1CC2(CC(C1)(CN(C2)C)C)C
• Canonical SMILES: CN1CC2(C)CN(CC(C1)(C2)C)C(=O)CN1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C18H31N3O3/c1-13(2)14-7-24-16(23)21(14)6-15(22)20-11-17(3)8-18(4,12-20)10-19(5)9-17/h13-14H,6-12H2,1-5H3/t14-,17?,18?/m1/s1
• InChIKey: AFCGTUIKVSQSEF-RWBZWWBESA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-(2-oxo-2-{1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}ethyl)-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-isopropyl-3-(2-oxo-2-{1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}ethyl)-1,3-oxazolidin-2-one
• 别名: (4S)-4-isopropyl-3-[2-oxo-2-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]non-3-yl)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.364647
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7910427
• LogD (pH = 7.4): -0.11195742
• Log P: 1.2893878
• 摩尔折射率: 91.9248 cm^3
• 极化性: 36.349434 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.9
• LOG S: -4.13
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3