(3R)-3,4,4-trimethyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}pyrrolidin-3-ol

• ChemBase编号: 707607
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)c2ccc(CN3CCN(CC3)C)cc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C20H31N3O2/c1-19(2)14-23(15-20(19,3)25)18(24)17-7-5-16(6-8-17)13-22-11-9-21(4)10-12-22/h5-8,25H,9-15H2,1-4H3/t20-/m0/s1
• InChIKey: AQRAJAICACMXAM-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.157429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.149283
• LogD (pH = 7.4): 0.62294674
• Log P: 1.5701063
• 摩尔折射率: 101.779 cm^3
• 极化性: 39.310894 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.67
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3