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

• ChemBase编号: 355005
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H24N4O2S/c22-12-15-11-21(10-14(15)9-20-3-5-23-6-4-20)8-13-1-2-16-17(7-13)19-24-18-16/h1-2,7,14-15,22H,3-6,8-12H2/t14-,15-/m1/s1
• InChIKey: ZXMNHUSWYZKHII-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.75905
• LogD (pH = 7.4): -0.3693092
• Log P: 0.89401704
• 摩尔折射率: 96.0284 cm^3
• 极化性: 37.952732 Å^3
• 极化表面积: 61.72 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: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -0.8
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5