(1S,5R)-6-(cyclobutylmethyl)-3-(2-phenylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 446890
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3ccccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O2/c23-19(11-15-5-2-1-3-6-15)21-13-17-9-10-18(14-21)22(20(17)24)12-16-7-4-8-16/h1-3,5-6,16-18H,4,7-14H2/t17-,18+/m0/s1
• InChIKey: BNGVRJBYEZHRLC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(2-phenylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(2-phenylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(phenylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2342186
• LogD (pH = 7.4): 2.2342193
• Log P: 2.2342193
• 摩尔折射率: 93.0689 cm^3
• 极化性: 36.3378 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.82
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4