2-[(1S,5R)-6-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 435364
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C20H32N4O2/c1-20(2,3)23-9-8-16(12-23)19(26)24-11-15-6-7-17(24)13-22(10-15)14-18(25)21(4)5/h8-9,12,15,17H,6-7,10-11,13-14H2,1-5H3/t15-,17+/m0/s1
• InChIKey: PRDFFMHNZIIAJO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(1-tert-butylpyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7367475
• LogD (pH = 7.4): 0.8601244
• Log P: 1.1643566
• 摩尔折射率: 103.9626 cm^3
• 极化性: 39.694817 Å^3
• 极化表面积: 48.79 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: 0.71
• LOG S: -2.44
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4