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

• ChemBase编号: 864365
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2)N(c1ccccc1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)N(c1ccccc1)C
• InChI: InChI=1S/C20H27N3O2/c1-21(17-8-3-2-4-9-17)20(25)23-13-15-10-11-18(23)14-22(12-15)19(24)16-6-5-7-16/h2-4,8-9,15-16,18H,5-7,10-14H2,1H3/t15-,18+/m0/s1
• InChIKey: KEEYSSFHTBEQDF-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0572925
• LogD (pH = 7.4): 2.057294
• Log P: 2.057294
• 摩尔折射率: 96.6499 cm^3
• 极化性: 37.464573 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.06
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2