{5-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase编号: 671543
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)CO)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: OCc1nc2c([nH]1)ccc(c2)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C18H26N4O2/c1-11(2)13-8-22(9-16(13)21(3)4)18(24)12-5-6-14-15(7-12)20-17(10-23)19-14/h5-7,11,13,16,23H,8-10H2,1-4H3,(H,19,20)/t13-,16+/m0/s1
• InChIKey: HMRIXTCIAYQWPP-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC传统名: {5-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• 别名: (5-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}-1H-benzimidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 10.703124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.204004
• LogD (pH = 7.4): -0.6324241
• Log P: 0.923262
• 摩尔折射率: 94.1349 cm^3
• 极化性: 37.308495 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.84
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4