[(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 835412
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C17H26N4O2S/c1-20(5-6-23-2)9-14-10-21(11-15(14)12-22)8-13-3-4-16-17(7-13)19-24-18-16/h3-4,7,14-15,22H,5-6,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: WUWJAVKVHDLNRA-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5461574
• LogD (pH = 7.4): -1.0190116
• Log P: 1.065542
• 摩尔折射率: 97.9974 cm^3
• 极化性: 38.680008 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -0.59
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8