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

• ChemBase编号: 556173
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)CCn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C18H26N4O2/c1-14-19-15-6-4-5-7-16(15)22(14)10-8-17(23)21-11-9-18(24,13-21)12-20(2)3/h4-7,24H,8-13H2,1-3H3
• InChIKey: NCMIZPWBYXXERB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7153022
• LogD (pH = 7.4): -1.4595973
• Log P: 0.16216345
• 摩尔折射率: 93.4731 cm^3
• 极化性: 37.44724 Å^3
• 极化表面积: 61.6 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: 0.76
• LOG S: -2.26
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5