6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 557062
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)c2cc3N(C(=O)COc3cc2)C)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C1COc2c(N1C)cc(cc2)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C19H24N2O4/c1-12-9-21(11-19(12,24)14-4-3-5-14)18(23)13-6-7-16-15(8-13)20(2)17(22)10-25-16/h6-8,12,14,24H,3-5,9-11H2,1-2H3/t12-,19+/m1/s1
• InChIKey: XRUBUBDDXZTWIA-BLVKFPJESA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4-methyl-2H-1,4-benzoxazin-3-one
• 别名: 6-{[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]carbonyl}-4-methyl-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 13.933839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80301034
• LogD (pH = 7.4): 0.80301034
• Log P: 0.8030105
• 摩尔折射率: 92.5207 cm^3
• 极化性: 35.601135 Å^3
• 极化表面积: 70.08 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: 1.02
• LOG S: -2.58
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2