(2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

• ChemBase编号: 548556
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)[C@@H](NC(=O)C)Cc1nc[nH]c1)CCCC2
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2)Cc1c[nH]cn1
• InChI: InChI=1S/C21H25N5O2/c1-13(27)25-20(9-15-11-22-12-24-15)21(28)23-10-14-6-7-19-17(8-14)16-4-2-3-5-18(16)26-19/h6-8,11-12,20,26H,2-5,9-10H2,1H3,(H,22,24)(H,23,28)(H,25,27)/t20-/m0/s1
• InChIKey: WIGOOWMPLBYREA-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide
• IUPAC传统名: (2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)propanamide
• 别名: N-acetyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-L-histidinamide

理论计算性质

JChem

• 极化性: 41.87635 Å^3
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.439147
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.4818256
• LogD (pH = 7.4): 1.2138565
• Log P: 1.2641315
• 摩尔折射率: 106.8688 cm^3

Provided by Chembridge

• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 4
• Log P: 1.51
• LOG S: -3.26