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

• ChemBase编号: 605353
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)c2cc3N(C(=O)COc3cc2)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)c1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C17H22N2O4/c1-16(2)9-19(10-17(16,3)22)15(21)11-5-6-13-12(7-11)18(4)14(20)8-23-13/h5-7,22H,8-10H2,1-4H3/t17-/m0/s1
• InChIKey: PCLWUDBNQUVXAX-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.157428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4270239
• LogD (pH = 7.4): 0.427024
• Log P: 0.4270241
• 摩尔折射率: 85.0692 cm^3
• 极化性: 32.651886 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.06
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1