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

• ChemBase编号: 436101
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCOc1ccccc1)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)CCOc1ccccc1
• InChI: InChI=1S/C19H26N2O2/c22-19-16-8-9-17(21(19)12-15-6-7-15)14-20(13-16)10-11-23-18-4-2-1-3-5-18/h1-5,15-17H,6-14H2/t16-,17+/m0/s1
• InChIKey: YDZXSPQBTQLLOY-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20929423
• LogD (pH = 7.4): 1.563733
• Log P: 2.372466
• 摩尔折射率: 90.027 cm^3
• 极化性: 35.49428 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.84
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6