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

• ChemBase编号: 596603
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(C[C@H](C1)CC2)CCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H31N3O/c26-22-6-3-9-23(22)10-11-24-14-17-7-8-20(24)16-25(15-17)21-12-18-4-1-2-5-19(18)13-21/h1-2,4-5,17,20-21H,3,6-16H2/t17-,20-/m1/s1
• InChIKey: DXBFWENXYSARSD-YLJYHZDGSA-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]ethyl}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]ethyl}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]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4940432
• LogD (pH = 7.4): -0.5330199
• Log P: 2.1927068
• 摩尔折射率: 105.3926 cm^3
• 极化性: 40.993446 Å^3
• 极化表面积: 26.79 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: 2.57
• LOG S: -3.97
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4