(3S,4S)-1-(1-benzofuran-5-ylmethyl)-4-(4-methanesulfonyl-1,4-diazepan-1-yl)pyrrolidin-3-ol

• ChemBase编号: 341479
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S(=O)(=O)(N1CCN([C@@H]2[C@H](CN(C2)Cc2cc3c(occ3)cc2)O)CCC1)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCN(CC1)S(=O)(=O)C)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C19H27N3O4S/c1-27(24,25)22-7-2-6-21(8-9-22)17-13-20(14-18(17)23)12-15-3-4-19-16(11-15)5-10-26-19/h3-5,10-11,17-18,23H,2,6-9,12-14H2,1H3/t17-,18-/m0/s1
• InChIKey: WBCHKTMHCUMGIU-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-benzofuran-5-ylmethyl)-4-(4-methanesulfonyl-1,4-diazepan-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(1-benzofuran-5-ylmethyl)-4-(4-methanesulfonyl-1,4-diazepan-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(1-benzofuran-5-ylmethyl)-4-[4-(methylsulfonyl)-1,4-diazepan-1-yl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8650885
• LogD (pH = 7.4): -1.0952665
• Log P: -0.020669842
• 摩尔折射率: 103.9123 cm^3
• 极化性: 42.484787 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.69
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 3