(1S,5R)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 607966
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C(=O)CCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c1-22-16-10-9-15(20(22)25)12-23(13-16)19(24)8-4-5-14-11-21-18-7-3-2-6-17(14)18/h2-3,6-7,11,15-16,21H,4-5,8-10,12-13H2,1H3/t15-,16+/m0/s1
• InChIKey: KRRDZRWFPRWLOP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.170927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9969723
• LogD (pH = 7.4): 1.9969727
• Log P: 1.9969727
• 摩尔折射率: 96.8144 cm^3
• 极化性: 38.589943 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.38
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4