(1S,5R)-3-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 590763
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3c4c(oc3)cc(cc4C)C)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1coc2c1c(C)cc(c2)C
• InChI: InChI=1S/C22H28N2O3/c1-4-7-24-18-6-5-16(22(24)26)11-23(12-18)20(25)10-17-13-27-19-9-14(2)8-15(3)21(17)19/h8-9,13,16,18H,4-7,10-12H2,1-3H3/t16-,18+/m0/s1
• InChIKey: UFLGTYKVRCVYKZ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-propyl-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): 3.0743694
• LogD (pH = 7.4): 3.07437
• Log P: 3.07437
• 摩尔折射率: 104.722 cm^3
• 极化性: 41.284527 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.95
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4