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

• ChemBase编号: 827783
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)CCN2C(=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)CCN1CCCC1=O
• InChI: InChI=1S/C23H31N3O2/c27-22-6-3-10-24(22)11-9-23(28)26-15-17-7-8-20(26)16-25(14-17)21-12-18-4-1-2-5-19(18)13-21/h1-2,4-5,17,20-21H,3,6-16H2/t17-,20+/m0/s1
• InChIKey: JYPASAWZLYZJPF-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7354419
• LogD (pH = 7.4): -0.21239777
• Log P: 1.5294679
• 摩尔折射率: 109.7731 cm^3
• 极化性: 42.5064 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.02
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4