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

• ChemBase编号: 717148
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C20H29N3O2/c1-15-13-23(14-20(15,25)17-5-6-17)19(24)16-3-7-18(8-4-16)22-11-9-21(2)10-12-22/h3-4,7-8,15,17,25H,5-6,9-14H2,1-2H3/t15-,20+/m1/s1
• InChIKey: HPGJRAIVMKYBPO-QRWLVFNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57384753
• LogD (pH = 7.4): 1.1483138
• Log P: 1.668171
• 摩尔折射率: 100.5154 cm^3
• 极化性: 38.197258 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: 3
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.21
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3