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

• ChemBase编号: 737466
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCc3ccc(F)cc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCCc1ccc(cc1)F)C
• InChI: InChI=1S/C22H29FN2O2/c1-16(2)12-13-25-20-11-8-18(22(25)27)14-24(15-20)21(26)5-3-4-17-6-9-19(23)10-7-17/h6-7,9-10,12,18,20H,3-5,8,11,13-15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: CMVKHGHDTQANEC-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4021583
• LogD (pH = 7.4): 3.4021587
• Log P: 3.4021587
• 摩尔折射率: 105.0625 cm^3
• 极化性: 40.16709 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.38
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6