[(1R)-3-methyl-1-[(2R)-2-[(morpholine-4-carbonyl)amino]-3-(naphthalen-1-yl)propanamido]butyl]boronic acid

• ChemBase编号: 4281
• 分子式: C23H32BN3O5
• 平均质量: 441.32828
• 单一同位素质量: 441.24350154
• SMILES: O=C(N[C@H](B(O)O)CC(C)C)[C@H](NC(=O)N1CCOCC1)Cc1cccc2ccccc12
• Canonical SMILES: CC(C[C@@H](B(O)O)NC(=O)[C@@H](Cc1cccc2c1cccc2)NC(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1
• InChIKey: MQMHIOPMTAJOHV-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: [(1R)-3-methyl-1-[(2R)-2-[(morpholine-4-carbonyl)amino]-3-(naphthalen-1-yl)propanamido]butyl]boronic acid
• IUPAC传统名: (1R)-3-methyl-1-[(2R)-2-(morpholine-4-carbonylamino)-3-(naphthalen-1-yl)propanamido]butylboronic acid
• 别名: N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID

登记号

• PubChem SID: 46505262; 160967713
• PubChem CID: 387442

理论计算性质

JChem

• Acid pKa: 13.766504
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.906
• LogD (pH = 7.4): 2.906
• Log P: 2.906
• 摩尔折射率: 117.3839 cm^3
• 极化性: 48.50648 Å^3
• 极化表面积: 111.13 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: 1.89
• LOG S: -4.15
• 溶解度: 3.13e-02 g/l

详细说明

DrugBank - DB04732

Drug information: experimental