(1S,5R)-6-(1-benzoxepine-4-carbonyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 630712
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)C2=Cc3c(OC=C2)cccc3)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C1=Cc2ccccc2OC=C1)C1CCC1
• InChI: InChI=1S/C23H26N2O3/c26-22(17-5-3-6-17)24-13-16-8-9-20(15-24)25(14-16)23(27)19-10-11-28-21-7-2-1-4-18(21)12-19/h1-2,4,7,10-12,16-17,20H,3,5-6,8-9,13-15H2/t16-,20+/m0/s1
• InChIKey: NSDSNDDLFWIXLF-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-benzoxepine-4-carbonyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-benzoxepine-4-carbonyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1-benzoxepin-4-ylcarbonyl)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4212823
• LogD (pH = 7.4): 2.421286
• Log P: 2.421286
• 摩尔折射率: 108.0002 cm^3
• 极化性: 41.399914 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.85
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2