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

• ChemBase编号: 703758
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccccc1N1CCCC1)C
• InChI: InChI=1S/C23H31N3O2/c1-17(2)11-14-26-19-10-9-18(22(26)27)15-25(16-19)23(28)20-7-3-4-8-21(20)24-12-5-6-13-24/h3-4,7-8,11,18-19H,5-6,9-10,12-16H2,1-2H3/t18-,19+/m0/s1
• InChIKey: JBQNXFMVKWEGNF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-(2-pyrrolidin-1-ylbenzoyl)-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): 2.9035177
• LogD (pH = 7.4): 2.9039893
• Log P: 2.9039955
• 摩尔折射率: 113.5623 cm^3
• 极化性: 42.544945 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.77
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4