2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 337092
• 分子式: C18H25ClN4O3
• 平均质量: 380.8691
• 单一同位素质量: 380.16151836
• SMILES: N1(C(=O)Cc2nc3c([nH]2)ccc(c3)Cl)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C18H25ClN4O3/c1-22(4-5-24)8-12-9-23(10-13(12)11-25)18(26)7-17-20-15-3-2-14(19)6-16(15)21-17/h2-3,6,12-13,24-25H,4-5,7-11H2,1H3,(H,20,21)/t12-,13-/m1/s1
• InChIKey: KKKCRFGDLFRRMY-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-[{[(3R*,4R*)-1-[(5-chloro-1H-benzimidazol-2-yl)acetyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 11.525168
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4248457
• LogD (pH = 7.4): -1.7230892
• Log P: -0.11660477
• 摩尔折射率: 100.3368 cm^3
• 极化性: 40.028065 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.18
• LOG S: -3.44
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7