(2S)-2-amino-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-4-hydroxybutanamide

• ChemBase编号: 381455
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)[C@@H](N)CCO)Cl)c1ccccc1
• Canonical SMILES: OCC[C@@H](C(=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1)N
• InChI: InChI=1S/C20H22ClN3O2/c1-12-16-10-15(21)9-14(11-23-20(26)17(22)7-8-25)19(16)24-18(12)13-5-3-2-4-6-13/h2-6,9-10,17,24-25H,7-8,11,22H2,1H3,(H,23,26)/t17-/m0/s1
• InChIKey: VYSVLQHXXAMSHR-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-4-hydroxybutanamide
• IUPAC传统名: (2S)-2-amino-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-4-hydroxybutanamide
• 别名: N~1~-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-L-homoserinamide

理论计算性质

JChem

• Acid pKa: 14.782888
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.08524228
• LogD (pH = 7.4): 1.6050066
• Log P: 2.3589995
• 摩尔折射率: 104.1841 cm^3
• 极化性: 42.67586 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 3.01
• LOG S: -4.48
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 6