methyl (2S,3S)-2-[(2-benzyl-1-methyl-5-propanamido-1H-1,3-benzodiazol-7-yl)formamido]-3-methylpentanoate

• ChemBase编号: 525377
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1cc(NC(=O)CC)cc2c1n(C)c(n2)Cc1ccccc1)C
• InChI: InChI=1S/C26H32N4O4/c1-6-16(3)23(26(33)34-5)29-25(32)19-14-18(27-22(31)7-2)15-20-24(19)30(4)21(28-20)13-17-11-9-8-10-12-17/h8-12,14-16,23H,6-7,13H2,1-5H3,(H,27,31)(H,29,32)/t16-,23-/m0/s1
• InChIKey: RBSANHUXQHTJBF-HJPURHCSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-[(2-benzyl-1-methyl-5-propanamido-1H-1,3-benzodiazol-7-yl)formamido]-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-[(2-benzyl-3-methyl-6-propanamido-1,3-benzodiazol-4-yl)formamido]-3-methylpentanoate
• 别名: methyl N-{[2-benzyl-1-methyl-5-(propionylamino)-1H-benzimidazol-7-yl]carbonyl}-L-isoleucinate

理论计算性质

JChem

• Acid pKa: 13.427176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.871876
• LogD (pH = 7.4): 3.976328
• Log P: 3.9778526
• 摩尔折射率: 131.437 cm^3
• 极化性: 50.973457 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.85
• LOG S: -7.0
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7