(2S,4S)-4-amino-1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 618190
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)c2c3c(nc(c2)C2CC2)onc3C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cc(nc2c1c(C)no2)C1CC1
• InChI: InChI=1S/C19H25N5O3/c1-9(2)21-17(25)15-6-12(20)8-24(15)19(26)13-7-14(11-4-5-11)22-18-16(13)10(3)23-27-18/h7,9,11-12,15H,4-6,8,20H2,1-3H3,(H,21,25)/t12-,15-/m0/s1
• InChIKey: XHVBVJGWWCHPTD-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.947022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0613806
• LogD (pH = 7.4): -1.8593161
• Log P: -0.1217382
• 摩尔折射率: 99.31 cm^3
• 极化性: 38.371483 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.08
• LOG S: -2.3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 4