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

• ChemBase编号: 457305
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)c2c([nH]cc2)C)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)c1cc[nH]c1C
• InChI: InChI=1S/C16H23N3O2/c1-3-8-19-13-5-4-12(15(19)20)9-18(10-13)16(21)14-6-7-17-11(14)2/h6-7,12-13,17H,3-5,8-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: DQPDPQKTPUPXMB-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01811
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1876833
• LogD (pH = 7.4): 1.1876837
• Log P: 1.1876838
• 摩尔折射率: 81.6556 cm^3
• 极化性: 30.817661 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: 0.2
• LOG S: -2.79
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3