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

• ChemBase编号: 392460
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c4c(ccc3OC)cccc4)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1ccc2c(c1CN1C[C@@H]3CC[C@H](C1)N(C3=O)CC1CC1)cccc2
• InChI: InChI=1S/C23H28N2O2/c1-27-22-11-9-17-4-2-3-5-20(17)21(22)15-24-13-18-8-10-19(14-24)25(23(18)26)12-16-6-7-16/h2-5,9,11,16,18-19H,6-8,10,12-15H2,1H3/t18-,19+/m0/s1
• InChIKey: CMHGNQGMMVFZAP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(2-methoxynaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(2-methoxynaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(2-methoxy-1-naphthyl)methyl]-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): 0.4290171
• LogD (pH = 7.4): 2.1841447
• Log P: 3.2846951
• 摩尔折射率: 107.0008 cm^3
• 极化性: 43.026 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5