(1S,5R)-6-(cyclobutylmethyl)-N-methyl-7-oxo-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 336896
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)N(c2ccccc2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: CN(C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-21(17-8-3-2-4-9-17)20(25)22-13-16-10-11-18(14-22)23(19(16)24)12-15-6-5-7-15/h2-4,8-9,15-16,18H,5-7,10-14H2,1H3/t16-,18+/m0/s1
• InChIKey: BXQGKQWDEVXXHS-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-N-methyl-7-oxo-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-N-methyl-7-oxo-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-N-methyl-7-oxo-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.171644
• LogD (pH = 7.4): 2.1716444
• Log P: 2.1716444
• 摩尔折射率: 96.5947 cm^3
• 极化性: 37.464577 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.19
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3