(1S,5R)-6-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 761647
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCc3occc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)NCc1ccco1
• InChI: InChI=1S/C17H23N3O3/c21-16-13-5-6-14(20(16)9-12-3-4-12)11-19(10-13)17(22)18-8-15-2-1-7-23-15/h1-2,7,12-14H,3-6,8-11H2,(H,18,22)/t13-,14+/m0/s1
• InChIKey: VSYAGYMDONCZIW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-N-(2-furylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.618508
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.63016045
• LogD (pH = 7.4): 0.6301611
• Log P: 0.6301611
• 摩尔折射率: 84.3229 cm^3
• 极化性: 32.544476 Å^3
• 极化表面积: 65.79 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: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.39
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4