ethyl N-[(2R)-1-[(2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

• ChemBase编号: 5049
• 分子式: C21H33N5O4
• 平均质量: 419.51782
• 单一同位素质量: 419.25325456
• SMILES: NCCCCNNC(=O)[C@H]1N(CCC1)C(=O)[C@H](NC(=O)OCC)Cc1ccccc1
• Canonical SMILES: NCCCCNNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCC
• InChI: InChI=1S/C21H33N5O4/c1-2-30-21(29)24-17(15-16-9-4-3-5-10-16)20(28)26-14-8-11-18(26)19(27)25-23-13-7-6-12-22/h3-5,9-10,17-18,23H,2,6-8,11-15,22H2,1H3,(H,24,29)(H,25,27)/t17-,18+/m1/s1
• InChIKey: AEHSFPPTWRQOFS-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-[(2R)-1-[(2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• IUPAC传统名: ethyl N-[(2R)-1-[(2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• 别名: 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE

登记号

• PubChem SID: 160968480; 99443871
• PubChem CID: 444224

理论计算性质

JChem

• Acid pKa: 12.274816
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.534683
• LogD (pH = 7.4): -2.0937948
• Log P: 0.5093037
• 摩尔折射率: 124.0124 cm^3
• 极化性: 44.51958 Å^3
• 极化表面积: 125.79 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: 0.21
• LOG S: -3.15
• 溶解度: 2.95e-01 g/l

详细说明

DrugBank - DB07400

Drug information: experimental