(1S,5R)-6-(cyclopropylmethyl)-3-[(4-methoxynaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 704186
• 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(c(cc3)OC)cccc4)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C23H28N2O2/c1-27-22-11-9-17(20-4-2-3-5-21(20)22)13-24-14-18-8-10-19(15-24)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: DKPPBQYNLIEILB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(4-methoxynaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(4-methoxynaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(4-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): 0.28255543
• LogD (pH = 7.4): 1.9972146
• Log P: 3.2846951
• 摩尔折射率: 107.0008 cm^3
• 极化性: 43.02966 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