N-[(3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 621538
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(Cc3c(nccc3)N)C2)C(=O)NCC)ncoc1C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1N)NC(=O)c1ncoc1C
• InChI: InChI=1S/C18H24N6O3/c1-3-20-17(25)14-7-13(23-18(26)15-11(2)27-10-22-15)9-24(14)8-12-5-4-6-21-16(12)19/h4-6,10,13-14H,3,7-9H2,1-2H3,(H2,19,21)(H,20,25)(H,23,26)/t13-,14-/m0/s1
• InChIKey: VHQWZBQOZJNTDO-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: (4S)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-{[(5-methyl-1,3-oxazol-4-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.201885
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4185746
• LogD (pH = 7.4): -0.7391023
• Log P: -0.7224751
• 摩尔折射率: 100.8729 cm^3
• 极化性: 37.557167 Å^3
• 极化表面积: 126.38 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: 6
• 质子供体: 3
• Log P: -1.7
• LOG S: -1.77
• 极化表面积: 126.38 Å^2
• 可自由旋转的化学键: 6