(1S,6R)-9-[3-(1H-indol-3-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 835894
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N3O2/c22-17-9-13-6-7-14(11-20-17)21(13)18(23)8-5-12-10-19-16-4-2-1-3-15(12)16/h1-4,10,13-14,19H,5-9,11H2,(H,20,22)/t13-,14+/m1/s1
• InChIKey: FJLSRSFQFKTVPC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[3-(1H-indol-3-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[3-(1H-indol-3-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[3-(1H-indol-3-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.509714
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2802702
• LogD (pH = 7.4): 1.2802705
• Log P: 1.2802705
• 摩尔折射率: 87.084 cm^3
• 极化性: 34.90285 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.34
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3