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

• ChemBase编号: 724153
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C21H31N5O/c1-15-19(23-14-22-15)13-24-9-16-5-6-18(12-24)26(10-16)20(27)17-7-8-25(11-17)21(2,3)4/h7-8,11,14,16,18H,5-6,9-10,12-13H2,1-4H3,(H,22,23)/t16-,18+/m0/s1
• InChIKey: PMJDHLYIHBRXSD-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-tert-butylpyrrole-3-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Log P: 1.7033381
• 摩尔折射率: 108.2988 cm^3
• 极化性: 41.129612 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64627326
• LogD (pH = 7.4): 1.1618843

Provided by Chembridge

• Log P: 0.93
• LOG S: -2.69
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1