benzyl N-[(1S)-4-[(diaminomethyl)amino]-1-{[(2S)-3-oxobutan-2-yl]carbamoyl}butyl]carbamate

• ChemBase编号: 3204
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: C(=O)(N[C@@H](CCCNC(N)N)C(=O)N[C@@H](C)C(=O)C)OCc1ccccc1
• Canonical SMILES: NC(NCCC[C@@H](C(=O)N[C@H](C(=O)C)C)NC(=O)OCc1ccccc1)N
• InChI: InChI=1S/C18H29N5O4/c1-12(13(2)24)22-16(25)15(9-6-10-21-17(19)20)23-18(26)27-11-14-7-4-3-5-8-14/h3-5,7-8,12,15,17,21H,6,9-11,19-20H2,1-2H3,(H,22,25)(H,23,26)/t12-,15-/m0/s1
• InChIKey: SLLMMFWUJVANSC-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-4-[(diaminomethyl)amino]-1-{[(2S)-3-oxobutan-2-yl]carbamoyl}butyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-4-[(diaminomethyl)amino]-1-{[(2S)-3-oxobutan-2-yl]carbamoyl}butyl]carbamate
• 别名: Benzoyl-Arginine-Alanine-Methyl Ketone

登记号

• PubChem SID: 160966648; 46504937
• PubChem CID: 6398520

理论计算性质

JChem

• Acid pKa: 12.845971
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -0.8997087
• LogD (pH = 7.4): 0.2713739
• Log P: 0.35199267
• 摩尔折射率: 100.6501 cm^3
• 极化性: 40.207333 Å^3
• 极化表面积: 148.57 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.76
• LOG S: -3.05
• 溶解度: 3.39e-01 g/l

详细说明

DrugBank - DB03536

Drug information: experimental