(1S,5R)-3-(1-tert-butyl-1H-pyrrole-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 360828
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC=C(C)C)cn(cc1)C(C)(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccn(c1)C(C)(C)C)C
• InChI: InChI=1S/C21H31N3O2/c1-15(2)8-11-24-18-7-6-16(20(24)26)12-22(14-18)19(25)17-9-10-23(13-17)21(3,4)5/h8-10,13,16,18H,6-7,11-12,14H2,1-5H3/t16-,18+/m0/s1
• InChIKey: ATGMLKVNPHCVFM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-tert-butyl-1H-pyrrole-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-tert-butylpyrrole-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7476735
• LogD (pH = 7.4): 2.747674
• Log P: 2.747674
• 摩尔折射率: 105.0538 cm^3
• 极化性: 39.764687 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.78
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4