(3R,4R)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 343349
• 分子式: C17H23NO5S
• 平均质量: 353.43322
• 单一同位素质量: 353.12969384
• SMILES: S(=O)(=O)(N1C[C@]([C@@H](C1)C)(C1CC1)O)c1cc2c(OCCCO2)cc1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)S(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C17H23NO5S/c1-12-10-18(11-17(12,19)13-3-4-13)24(20,21)14-5-6-15-16(9-14)23-8-2-7-22-15/h5-6,9,12-13,19H,2-4,7-8,10-11H2,1H3/t12-,17+/m1/s1
• InChIKey: YWIBGHFNOPGKLK-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.900992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0414904
• LogD (pH = 7.4): 1.0414902
• Log P: 1.0414904
• 摩尔折射率: 88.939 cm^3
• 极化性: 35.70685 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.21
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 2