1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione

• ChemBase编号: 456356
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)C(=O)N2CCCC2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(C(=O)N1CCCC1)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H29N3O2/c26-21(23-9-3-4-10-23)22(27)25-14-16-7-8-19(25)15-24(13-16)20-11-17-5-1-2-6-18(17)12-20/h1-2,5-6,16,19-20H,3-4,7-15H2/t16-,19+/m0/s1
• InChIKey: SHEUZLSNDARWIX-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[oxo(1-pyrrolidinyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0131236
• LogD (pH = 7.4): 0.71425915
• Log P: 1.9528606
• 摩尔折射率: 105.4297 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.22
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2