3-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)pyrrolidine

• ChemBase编号: 576927
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c12c(noc2CCN(C(=O)C2CN(CC2)C(C)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C1CCN(C1)C(C)C
• InChI: InChI=1S/C21H25N3O4/c1-13(2)23-7-5-15(10-23)21(25)24-8-6-17-16(11-24)20(22-28-17)14-3-4-18-19(9-14)27-12-26-18/h3-4,9,13,15H,5-8,10-12H2,1-2H3
• InChIKey: BAVLIQZJEXNGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)pyrrolidine
• IUPAC传统名: 3-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-isopropylpyrrolidine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(1-isopropylpyrrolidin-3-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5322719
• LogD (pH = 7.4): -0.28632975
• Log P: 1.8649273
• 摩尔折射率: 104.2812 cm^3
• 极化性: 41.257637 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.73
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 3