(1S,5R)-6-(cyclobutylmethyl)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 532836
• 分子式: C21H27FN2O
• 平均质量: 342.4502832
• 单一同位素质量: 342.21074171
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C/C=C/c1ccc(F)cc1)CC1CCC1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H27FN2O/c22-19-9-6-16(7-10-19)5-2-12-23-14-18-8-11-20(15-23)24(21(18)25)13-17-3-1-4-17/h2,5-7,9-10,17-18,20H,1,3-4,8,11-15H2/b5-2+/t18-,20+/m0/s1
• InChIKey: BZUSNTFTSUYNLV-BBPDQTHYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.88

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5409774
• LogD (pH = 7.4): 3.2231956
• Log P: 3.650076
• 摩尔折射率: 99.2234 cm^3
• 极化性: 37.980083 Å^3
• 极化表面积: 23.55 Å^2