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

• ChemBase编号: 481618
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)c2ncccc2)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)c1ccccn1
• InChI: InChI=1S/C17H22N4O4/c1-25-17(24)19-8-15(22)21-10-12-5-6-13(21)11-20(9-12)16(23)14-4-2-3-7-18-14/h2-4,7,12-13H,5-6,8-11H2,1H3,(H,19,24)/t12-,13+/m0/s1
• InChIKey: NNWIRPNRBCRSJM-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.148321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40249142
• LogD (pH = 7.4): -0.4024768
• Log P: -0.4024759
• 摩尔折射率: 88.9707 cm^3
• 极化性: 34.273632 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.58
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4