2-{5-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase编号: 491738
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C20H28N4O3/c25-8-7-23-14-21-18-9-15(3-4-19(18)23)20(27)24-11-16(17(12-24)13-26)10-22-5-1-2-6-22/h3-4,9,14,16-17,25-26H,1-2,5-8,10-13H2/t16-,17-/m1/s1
• InChIKey: RKSIBLTWPROUBU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1,3-benzodiazol-1-yl}ethanol
• 别名: 2-(5-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-benzimidazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.135316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8705275
• LogD (pH = 7.4): -2.4525995
• Log P: -0.4488862
• 摩尔折射率: 104.4411 cm^3
• 极化性: 40.804626 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.1
• LOG S: -2.29
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6