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

• ChemBase编号: 580623
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(CC(=O)N)C[C@H](C1)CC2
• Canonical SMILES: NC(=O)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H25N3O/c19-18(22)12-21-10-13-5-6-16(21)11-20(9-13)17-7-14-3-1-2-4-15(14)8-17/h1-4,13,16-17H,5-12H2,(H2,19,22)/t13-,16+/m0/s1
• InChIKey: GPLSDWSSYKCZIJ-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.240294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0532897
• LogD (pH = 7.4): -0.86258775
• Log P: 1.3912058
• 摩尔折射率: 88.1138 cm^3
• 极化性: 34.35026 Å^3
• 极化表面积: 49.57 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: 1
• Log P: 1.73
• LOG S: -2.86
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3