(3R,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 431296
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S(=O)(=O)(N1C[C@H](c2oc(cc2)C)[C@H](C1)N)c1cc2c(OCCCO2)cc1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H22N2O5S/c1-12-3-5-16(25-12)14-10-20(11-15(14)19)26(21,22)13-4-6-17-18(9-13)24-8-2-7-23-17/h3-6,9,14-15H,2,7-8,10-11,19H2,1H3/t14-,15-/m0/s1
• InChIKey: MGJPOPRAXHJQON-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0853138
• LogD (pH = 7.4): -0.5994827
• Log P: 0.7290462
• 摩尔折射率: 96.1937 cm^3
• 极化性: 38.19449 Å^3
• 极化表面积: 95.0 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: 6
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.83
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2