1-(1-methyl-5-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 569079
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(cn(c(c1)CN1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C)C(=O)C
• Canonical SMILES: Cn1cc(cc1CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)C(=O)C
• InChI: InChI=1S/C19H25N5O/c1-14(25)16-8-18(22(2)11-16)13-23-9-15-4-5-17(23)12-24(10-15)19-20-6-3-7-21-19/h3,6-8,11,15,17H,4-5,9-10,12-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: PUJGFBVBZHPNNA-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-methyl-5-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrrol-3-yl)ethanone
• 别名: 1-(1-methyl-5-{[(1R*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.89688
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0154449735
• LogD (pH = 7.4): 1.5162789
• Log P: 1.759453
• 摩尔折射率: 99.5168 cm^3
• 极化性: 37.279182 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.11
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4