(3R,4R)-4-methyl-3-(propan-2-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 332502
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C16H24N2O3/c1-10(2)16(20)9-18(8-11(16)3)15(19)14-12-6-4-5-7-13(12)21-17-14/h10-11,20H,4-9H2,1-3H3/t11-,16-/m1/s1
• InChIKey: OFMULWHNZYWPKG-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-methyl-3-(propan-2-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-isopropyl-4-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.951214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1434772
• LogD (pH = 7.4): 2.143477
• Log P: 2.1434772
• 摩尔折射率: 80.4226 cm^3
• 极化性: 30.299189 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.98
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2