(1S,5R)-3-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 714480
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(cc(c3)C(=O)C)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CC(=O)c1cc(n(c1)C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H26N4O2/c1-15(26)17-9-20(23(2)10-17)14-24-11-16-6-7-19(13-24)25(21(16)27)12-18-5-3-4-8-22-18/h3-5,8-10,16,19H,6-7,11-14H2,1-2H3/t16-,19+/m0/s1
• InChIKey: XWYICNAPQSNSHS-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.89689
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06755684
• LogD (pH = 7.4): 0.98245287
• Log P: 1.0417937
• 摩尔折射率: 104.0147 cm^3
• 极化性: 40.07828 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -2.07
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5