N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 512468
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(noc(c1)C)C(=O)N[C@@H]1C[C@H](N(C1)Cc1ncccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccn1)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C18H23N5O3/c1-3-19-18(25)16-9-14(21-17(24)15-8-12(2)26-22-15)11-23(16)10-13-6-4-5-7-20-13/h4-8,14,16H,3,9-11H2,1-2H3,(H,19,25)(H,21,24)/t14-,16+/m1/s1
• InChIKey: YHCIISDRJLPSAM-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.529907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16677614
• LogD (pH = 7.4): 0.013263549
• Log P: 0.016119195
• 摩尔折射率: 96.0694 cm^3
• 极化性: 36.402325 Å^3
• 极化表面积: 100.36 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: 2
• Log P: -1.63
• LOG S: -0.42
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6