N-[(3R,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 855964
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2[nH]ccc2)C1)Cc1c(nccc1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1N)NC(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H24N6O2/c1-2-20-18(26)15-9-13(23-17(25)14-6-4-7-21-14)11-24(15)10-12-5-3-8-22-16(12)19/h3-8,13,15,21H,2,9-11H2,1H3,(H2,19,22)(H,20,26)(H,23,25)/t13-,15+/m1/s1
• InChIKey: IPJYUVUKPOCDBF-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• 别名: (4R)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-[(1H-pyrrol-2-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.77661
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1363757
• LogD (pH = 7.4): -0.27628908
• Log P: -0.24989294
• 摩尔折射率: 100.0221 cm^3
• 极化性: 37.465477 Å^3
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.63
• LOG S: -2.57
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 6