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

• ChemBase编号: 532917
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)Cn2cncc2)[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)Cn1ccnc1
• InChI: InChI=1S/C21H26N4O/c26-21(14-23-8-7-22-15-23)25-12-16-5-6-19(25)13-24(11-16)20-9-17-3-1-2-4-18(17)10-20/h1-4,7-8,15-16,19-20H,5-6,9-14H2/t16-,19+/m0/s1
• InChIKey: HZXWKHUFOSVGJY-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-(1H-imidazol-1-yl)ethan-1-one
• 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-(imidazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1H-imidazol-1-ylacetyl)-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): -2.1077473
• LogD (pH = 7.4): -0.18870193
• Log P: 1.7268403
• 摩尔折射率: 101.8286 cm^3
• 极化性: 39.22701 Å^3
• 极化表面积: 41.37 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: 2.41
• LOG S: -3.81
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3