methyl N-{2-oxo-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}carbamate

• ChemBase编号: 509728
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CNC(=O)OC)C[C@H](C1)CC2
• Canonical SMILES: COC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C16H21N5O4/c1-25-16(24)19-7-14(22)21-9-11-2-3-12(21)10-20(8-11)15(23)13-6-17-4-5-18-13/h4-6,11-12H,2-3,7-10H2,1H3,(H,19,24)/t11-,12+/m0/s1
• InChIKey: RASRWWTXLJALAQ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-oxo-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}carbamate
• IUPAC传统名: methyl N-{2-oxo-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}carbamate
• 别名: methyl {2-oxo-2-[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}carbamate (non-preferred name)

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.21
• LOG S: -2.01
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.6201485
• LogD (pH = 7.4): -1.6201493
• Log P: -1.6201483
• 摩尔折射率: 86.8138 cm^3
• 极化性: 33.432144 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.001568
• 质子受体: 5