[(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 469101
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H24N4OS/c22-12-15-11-21(10-14(15)9-20-5-1-2-6-20)8-13-3-4-16-17(7-13)19-23-18-16/h3-4,7,14-15,22H,1-2,5-6,8-12H2/t14-,15-/m1/s1
• InChIKey: GJORMOLAWSJVDJ-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2866938
• LogD (pH = 7.4): -1.1940937
• Log P: 1.518315
• 摩尔折射率: 94.4949 cm^3
• 极化性: 37.260258 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.62
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5