(1S,5R)-6-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 604153
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ncccc2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C22H30N4O/c1-22(2,3)25-11-9-18(14-25)21(27)26-13-17-7-8-20(26)16-24(12-17)15-19-6-4-5-10-23-19/h4-6,9-11,14,17,20H,7-8,12-13,15-16H2,1-3H3/t17-,20+/m0/s1
• InChIKey: SMQOLDSWIMWIJF-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-tert-butylpyrrole-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-(pyridin-2-ylmethyl)-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): 0.87346065
• LogD (pH = 7.4): 2.3969755
• Log P: 2.6342363
• 摩尔折射率: 108.1959 cm^3
• 极化性: 41.653866 Å^3
• 极化表面积: 41.37 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: 1.36
• LOG S: -1.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4