methyl 3-(cyclobutylmethoxy)-5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]benzoate

• ChemBase编号: 393170
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C21H28N2O4/c1-26-21(25)16-9-15(10-19(11-16)27-13-14-3-2-4-14)20(24)23-17-5-6-18(23)12-22-8-7-17/h9-11,14,17-18,22H,2-8,12-13H2,1H3/t17-,18+/m1/s1
• InChIKey: VLZZCYHUZXGROP-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53551733
• LogD (pH = 7.4): 1.0619767
• Log P: 2.391553
• 摩尔折射率: 102.4635 cm^3
• 极化性: 39.708473 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.44
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6