(3R,4R)-3,4-dimethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 345762
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C18H27N3O2/c1-14-12-21(13-18(14,2)23)17(22)15-4-6-16(7-5-15)20-10-8-19(3)9-11-20/h4-7,14,23H,8-13H2,1-3H3/t14-,18+/m1/s1
• InChIKey: IMAHVCSLKVUMKJ-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-[4-(4-methyl-1-piperazinyl)benzoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9976183
• LogD (pH = 7.4): 0.7245434
• Log P: 1.2444018
• 摩尔折射率: 93.322 cm^3
• 极化性: 35.242805 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.02
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2