1-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 627394
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CN2C(=O)CCC2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)CN1CCCC1=O
• InChI: InChI=1S/C22H29N3O2/c26-21-6-3-9-23(21)15-22(27)25-13-16-7-8-19(25)14-24(12-16)20-10-17-4-1-2-5-18(17)11-20/h1-2,4-5,16,19-20H,3,6-15H2/t16-,19+/m0/s1
• InChIKey: HIWOCSYZVKRFFZ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.429333
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9591572
• LogD (pH = 7.4): -0.41946378
• Log P: 1.2924552
• 摩尔折射率: 105.0737 cm^3
• 极化性: 40.665092 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.77
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3