N-[(2R,3S)-1-[(2S)-2-[(cyclopentylcarbamoyl)amino]-3-methylbutanoyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 5224
• 分子式: C24H38N4O4
• 平均质量: 446.58292
• 单一同位素质量: 446.28930572
• SMILES: O=C(NC1CCCC1)N[C@@H](C(C)C)C(=O)N1[C@@H]([C@H](CC1)NC(=O)C1CC1)C1(C=O)CCC1
• Canonical SMILES: O=CC1(CCC1)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)NC(=O)NC1CCCC1)NC(=O)C1CC1
• InChI: InChI=1S/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/t18-,19-,20-/m0/s1
• InChIKey: GCDRFILPPBOJLM-UFYCRDLUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3S)-1-[(2S)-2-[(cyclopentylcarbamoyl)amino]-3-methylbutanoyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(2R,3S)-1-[(2S)-2-[(cyclopentylcarbamoyl)amino]-3-methylbutanoyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE

登记号

• PubChem SID: 160968653; 99444053
• PubChem CID: 5287977

理论计算性质

JChem

• Acid pKa: 14.664312
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.458722
• LogD (pH = 7.4): 1.4587234
• Log P: 1.4587235
• 摩尔折射率: 119.3014 cm^3
• 极化性: 46.900494 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.77
• LOG S: -3.1
• 溶解度: 3.52e-01 g/l

详细说明

DrugBank - DB07582

Drug information: experimental