1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 627385
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H24N2O3/c1-13-9-19(12-17(13,2)21)16(20)11-18-7-8-22-15-6-4-3-5-14(15)10-18/h3-6,13,21H,7-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: DAZVUAFWMYNVTI-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• 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
• Acid pKa: 14.369373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17987765
• LogD (pH = 7.4): 0.6852112
• Log P: 0.7218393
• 摩尔折射率: 84.7086 cm^3
• 极化性: 33.15768 Å^3

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.66