1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 463327
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)COCc2nc3c([nH]2)cc(cc3)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H28N4O3/c1-13-4-5-16-17(6-13)21-18(20-16)11-26-12-19(25)23-8-14(7-22(2)3)15(9-23)10-24/h4-6,14-15,24H,7-12H2,1-3H3,(H,20,21)/t14-,15-/m1/s1
• InChIKey: MCTABESKPPSSPF-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 11.402513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.509795
• LogD (pH = 7.4): -1.9178468
• Log P: -0.105492726
• 摩尔折射率: 100.4748 cm^3
• 极化性: 39.977108 Å^3
• 极化表面积: 81.69 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: 2
• Log P: 0.86
• LOG S: -2.56
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7