methyl (2S,4R)-1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase编号: 457308
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)c2c3c(nc(c2)C2CC2)onc3C)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(nc2c1c(C)no2)C1CC1)N(C)C
• InChI: InChI=1S/C19H24N4O4/c1-10-16-13(8-14(11-5-6-11)20-17(16)27-21-10)18(24)23-9-12(22(2)3)7-15(23)19(25)26-4/h8,11-12,15H,5-7,9H2,1-4H3/t12-,15+/m1/s1
• InChIKey: AAVQMIHSOJZNKP-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(dimethylamino)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-[(6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9383112
• LogD (pH = 7.4): -0.16505194
• Log P: 0.64966774
• 摩尔折射率: 98.2621 cm^3
• 极化性: 37.943024 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.11
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5