N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 413405
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C22H23N3O2/c1-13-7-8-20-18(9-13)14(2)21(25-20)22(27)24-16(12-26)10-15-11-23-19-6-4-3-5-17(15)19/h3-9,11,16,23,25-26H,10,12H2,1-2H3,(H,24,27)/t16-/m0/s1
• InChIKey: BDODTLVDSBPRES-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.756458
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 3.5747294
• LogD (pH = 7.4): 3.5747292
• Log P: 3.5747294
• 摩尔折射率: 107.4961 cm^3
• 极化性: 42.894554 Å^3
• 极化表面积: 80.91 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: 4
• Log P: 4.14
• LOG S: -6.48
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5