(1S,5R)-6-propyl-3-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 437857
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C15H21N3O2/c1-2-8-18-12-6-5-11(14(18)19)9-17(10-12)15(20)13-4-3-7-16-13/h3-4,7,11-12,16H,2,5-6,8-10H2,1H3/t11-,12+/m0/s1
• InChIKey: QHQIOKQRCGDFCE-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-(1H-pyrrol-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.7574835
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9081232
• LogD (pH = 7.4): 0.9081234
• Log P: 0.90812355
• 摩尔折射率: 76.3834 cm^3
• 极化性: 29.057514 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: -0.62
• LOG S: -1.99
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3