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

• ChemBase编号: 547514
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)c2n(ccc2)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)c1cccn1C
• InChI: InChI=1S/C16H23N3O2/c1-3-8-19-13-7-6-12(15(19)20)10-18(11-13)16(21)14-5-4-9-17(14)2/h4-5,9,12-13H,3,6-8,10-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: GUJIMXFJINYLPY-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.16
• LOG S: -2.48
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 81.2801 cm^3
• 极化性: 30.814426 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1317992
• LogD (pH = 7.4): 1.1317996
• Log P: 1.1317997