3-[(dimethylamino)methyl]-1-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 736280
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1nc2c(n1C(C)C)cccc2)C
• InChI: InChI=1S/C18H28N4O/c1-14(2)22-16-8-6-5-7-15(16)19-17(22)11-21-10-9-18(23,13-21)12-20(3)4/h5-8,14,23H,9-13H2,1-4H3
• InChIKey: LZLDCSMKXAJOHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.002458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.58244
• LogD (pH = 7.4): -0.5474366
• Log P: 1.4716394
• 摩尔折射率: 93.6699 cm^3
• 极化性: 37.794373 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.66
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5