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

• ChemBase编号: 721933
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3n(cc(c3)C(=O)C)C)C[C@H](C1)CC2
• Canonical SMILES: Cn1cc(cc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)C(=O)C
• InChI: InChI=1S/C20H25N5O2/c1-14(26)16-7-18(23(2)11-16)13-24-9-15-3-4-17(24)12-25(10-15)20(27)19-8-21-5-6-22-19/h5-8,11,15,17H,3-4,9-10,12-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: UFGVBNYQQVSKJF-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[(1R,5R)-3-(pyrazine-2-carbonyl)-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-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrrol-3-yl)ethanone
• 别名: 1-(1-methyl-5-{[(1R*,5R*)-3-(pyrazin-2-ylcarbonyl)-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): -0.98860747
• LogD (pH = 7.4): 0.0804992
• Log P: 0.14463139
• 摩尔折射率: 102.6639 cm^3
• 极化性: 38.99094 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.76
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4