2-{1-[3-(1H-indol-3-yl)propanoyl]-1,4-diazepan-6-yl}acetic acid

• ChemBase编号: 622103
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(CC(=O)O)CNCC1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N3O3/c22-17(21-8-7-19-10-13(12-21)9-18(23)24)6-5-14-11-20-16-4-2-1-3-15(14)16/h1-4,11,13,19-20H,5-10,12H2,(H,23,24)
• InChIKey: HGOKISZMWPOLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(1H-indol-3-yl)propanoyl]-1,4-diazepan-6-yl}acetic acid
• IUPAC传统名: {1-[3-(1H-indol-3-yl)propanoyl]-1,4-diazepan-6-yl}acetic acid
• 别名: {1-[3-(1H-indol-3-yl)propanoyl]-1,4-diazepan-6-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.268185
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.565928
• LogD (pH = 7.4): -1.5600226
• Log P: -1.5517662
• 摩尔折射率: 90.9723 cm^3
• 极化性: 36.457787 Å^3
• 极化表面积: 85.43 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: 3
• Log P: 1.28
• LOG S: -2.69
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 5