(1S,5R)-6-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 829018
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C21H33N3O2/c1-21(2,3)23-9-6-17(14-23)20(25)24-13-16-4-5-19(24)15-22(12-16)18-7-10-26-11-8-18/h6,9,14,16,18-19H,4-5,7-8,10-13,15H2,1-3H3/t16-,19+/m0/s1
• InChIKey: XCQPSVJVKTUVJA-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-tert-butylpyrrole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-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): -1.350137
• LogD (pH = 7.4): 0.01030163
• Log P: 2.00715
• 摩尔折射率: 104.7379 cm^3
• 极化性: 40.28745 Å^3
• 极化表面积: 37.71 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: 3.21
• LOG S: -4.56
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3