N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]cyclopentanecarboxamide

• ChemBase编号: 2948
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: C1(CCCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2c(s1)cccc2
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t14-/m0/s1
• InChIKey: NQABUEUFRXDDFI-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]cyclopentanecarboxamide
• IUPAC传统名: N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]cyclopentanecarboxamide
• 别名: RWJ-51084

登记号

• PubChem SID: 160966395; 46505023
• PubChem CID: 5289320

理论计算性质

JChem

• Acid pKa: 12.681306
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.14456946
• LogD (pH = 7.4): -0.14046173
• Log P: 1.9905694
• 摩尔折射率: 114.3331 cm^3
• 极化性: 41.284515 Å^3
• 极化表面积: 120.96 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: 2.21
• LOG S: -3.9
• 溶解度: 4.87e-02 g/l

详细说明

DrugBank - DB03251

Drug information: experimental