1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 328378
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CN2CC([C@](C2)(O)C)(C)C)c2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c1cccc2)CN1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H24N2O3/c1-16(2)11-18(12-17(16,3)21)10-15(20)19-8-9-22-14-7-5-4-6-13(14)19/h4-7,21H,8-12H2,1-3H3/t17-/m0/s1
• InChIKey: OYRHGJYNDBGKKM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone
• 别名: (3R)-1-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.176735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6255545
• LogD (pH = 7.4): 0.90517473
• Log P: 1.1476762
• 摩尔折射率: 84.2165 cm^3
• 极化性: 33.14937 Å^3
• 极化表面积: 53.01 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: 2.67
• LOG S: -3.7
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2