(2S,4S)-1-(cyclopentylmethyl)-N-ethyl-4-[3-(5-methyl-1H-pyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 843430
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCn1nccc1C)CC1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC1CCCC1)NC(=O)CCn1nccc1C
• InChI: InChI=1S/C20H33N5O2/c1-3-21-20(27)18-12-17(14-24(18)13-16-6-4-5-7-16)23-19(26)9-11-25-15(2)8-10-22-25/h8,10,16-18H,3-7,9,11-14H2,1-2H3,(H,21,27)(H,23,26)/t17-,18-/m0/s1
• InChIKey: GVMVGSHLQLBJMM-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(cyclopentylmethyl)-N-ethyl-4-[3-(5-methyl-1H-pyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(cyclopentylmethyl)-N-ethyl-4-[3-(5-methylpyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(cyclopentylmethyl)-N-ethyl-4-{[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.278911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6633462
• LogD (pH = 7.4): 0.10417323
• Log P: 0.8324387
• 摩尔折射率: 116.6411 cm^3
• 极化性: 40.85944 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.82
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8