(3-{[1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 520936
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: c1(C(=O)N2CC(Cc3cc(CO)ccc3)CC2)n(cc(c1)Cl)C
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1cc(cn1C)Cl
• InChI: InChI=1S/C18H21ClN2O2/c1-20-11-16(19)9-17(20)18(23)21-6-5-14(10-21)7-13-3-2-4-15(8-13)12-22/h2-4,8-9,11,14,22H,5-7,10,12H2,1H3
• InChIKey: RZSXWJZZJDIOPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(4-chloro-1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [3-({1-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6806374
• LogD (pH = 7.4): 2.6806374
• Log P: 2.6806374
• 摩尔折射率: 92.7921 cm^3
• 极化性: 35.048 Å^3
• 极化表面积: 45.47 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: 2
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.6
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4