(3R,4R)-4-methyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 613784
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)c2ccc(CN3CCN(CC3)C)cc2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C21H33N3O2/c1-16(2)21(26)15-24(13-17(21)3)20(25)19-7-5-18(6-8-19)14-23-11-9-22(4)10-12-23/h5-8,16-17,26H,9-15H2,1-4H3/t17-,21-/m1/s1
• InChIKey: RXONNMNGQQSKTI-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-methyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-isopropyl-4-methyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-{4-[(4-methyl-1-piperazinyl)methyl]benzoyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75415665
• LogD (pH = 7.4): 1.018072
• Log P: 1.9652499
• 摩尔折射率: 106.4317 cm^3
• 极化性: 41.153797 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.06
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4