4-{2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 589691
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: Cc1ccc2c(c1)N(CC(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C)C(=O)CO2
• InChI: InChI=1S/C20H26N2O4/c1-13-6-7-17-16(8-13)22(19(24)11-26-17)10-18(23)21-9-14(2)20(25,12-21)15-4-3-5-15/h6-8,14-15,25H,3-5,9-12H2,1-2H3/t14-,20+/m1/s1
• InChIKey: VQNROROLSBFWLP-VLIAUNLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.932289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1368322
• LogD (pH = 7.4): 1.1368321
• Log P: 1.1368322
• 摩尔折射率: 96.3903 cm^3
• 极化性: 37.573807 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.79
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3