(1S,5R)-3-{imidazo[1,2-a]pyrimidine-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 580233
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nc2n(c1)cccn2
• InChI: InChI=1S/C17H21N5O2/c1-2-7-22-13-5-4-12(15(22)23)9-21(10-13)16(24)14-11-20-8-3-6-18-17(20)19-14/h3,6,8,11-13H,2,4-5,7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: VVQLFYDZYJWRII-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{imidazo[1,2-a]pyrimidine-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{imidazo[1,2-a]pyrimidine-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12812556
• LogD (pH = 7.4): 0.1281376
• Log P: 0.12813775
• 摩尔折射率: 90.1067 cm^3
• 极化性: 33.458992 Å^3
• 极化表面积: 70.81 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: 4
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.73
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3