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

• ChemBase编号: 318864
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C21H27N3O3/c1-2-11-24-18-10-7-16(21(24)27)13-22(14-18)20(26)15-5-8-17(9-6-15)23-12-3-4-19(23)25/h5-6,8-9,16,18H,2-4,7,10-14H2,1H3/t16-,18+/m0/s1
• InChIKey: CLNZBAXKAPCQAI-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-6-propyl-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): 1.2370173
• LogD (pH = 7.4): 1.2370178
• Log P: 1.2370178
• 摩尔折射率: 102.6213 cm^3
• 极化性: 39.176346 Å^3
• 极化表面积: 60.93 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: 0.69
• LOG S: -2.48
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4