(2R)-2-amino-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-phenylacetamide

• ChemBase编号: 604905
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: [nH]1c2c(c(c1)CCNC(=O)[C@@H](c1ccccc1)N)cccc2C
• Canonical SMILES: N[C@H](c1ccccc1)C(=O)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C19H21N3O/c1-13-6-5-9-16-15(12-22-18(13)16)10-11-21-19(23)17(20)14-7-3-2-4-8-14/h2-9,12,17,22H,10-11,20H2,1H3,(H,21,23)/t17-/m1/s1
• InChIKey: ITNMGOTXCMXAMU-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-phenylacetamide
• IUPAC传统名: (2R)-2-amino-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-phenylacetamide
• 别名: (2R)-2-amino-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.682124
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.6540986
• LogD (pH = 7.4): 2.3289945
• Log P: 2.831005
• 摩尔折射率: 92.5755 cm^3
• 极化性: 37.05109 Å^3
• 极化表面积: 70.91 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: 2
• 质子供体: 3
• Log P: 2.53
• LOG S: -3.6
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5