(2S,4R)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-(furan-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 737013
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cocc2)C1)Cc1c(nccc1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1N)NC(=O)c1cocc1
• InChI: InChI=1S/C18H23N5O3/c1-2-20-18(25)15-8-14(22-17(24)13-5-7-26-11-13)10-23(15)9-12-4-3-6-21-16(12)19/h3-7,11,14-15H,2,8-10H2,1H3,(H2,19,21)(H,20,25)(H,22,24)/t14-,15+/m1/s1
• InChIKey: QZHDIDVTFIYMJW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-(furan-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-(furan-3-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-(3-furoylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.047429
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8576648
• LogD (pH = 7.4): -0.12843846
• Log P: -0.10953265
• 摩尔折射率: 97.8992 cm^3
• 极化性: 36.6446 Å^3
• 极化表面积: 113.49 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: 5
• 质子供体: 3
• Log P: -0.7
• LOG S: -2.52
• 极化表面积: 113.49 Å^2
• 可自由旋转的化学键: 6