benzyl N-[(1S)-1-{[(3R)-1-cyanopyrrolidin-3-yl]carbamoyl}-3-methylbutyl]carbamate

• ChemBase编号: 3134
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCN(C1)C#N
• Canonical SMILES: N#CN1CC[C@H](C1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C
• InChI: InChI=1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1
• InChIKey: IMTUSTXBVIALBC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-1-{[(3R)-1-cyanopyrrolidin-3-yl]carbamoyl}-3-methylbutyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-1-{[(3R)-1-cyanopyrrolidin-3-yl]carbamoyl}-3-methylbutyl]carbamate
• 别名: N2-[(Benzyloxy)Carbonyl]-N1-[(3s)-1-Cyanopyrrolidin-3-Yl]-L-Leucinamide

登记号

• PubChem SID: 46504451; 160966578
• PubChem CID: 5288988

理论计算性质

JChem

• Acid pKa: 12.869032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.202106
• LogD (pH = 7.4): 2.2021048
• Log P: 2.202106
• 摩尔折射率: 98.1144 cm^3
• 极化性: 37.648384 Å^3
• 极化表面积: 94.46 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: 1.58
• LOG S: -3.42
• 溶解度: 1.37e-01 g/l

详细说明

DrugBank - DB03456

Drug information: experimental