[(3R,5R)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 392970
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(=O)c2[nH]c(cc2)CC)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1ccc([nH]1)CC
• InChI: InChI=1S/C18H29N3O2/c1-2-16-5-6-17(19-16)18(23)21-11-14(9-15(12-21)13-22)10-20-7-3-4-8-20/h5-6,14-15,19,22H,2-4,7-13H2,1H3/t14-,15-/m1/s1
• InChIKey: GXYGAYGWIMFFNI-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.85343
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5068939
• LogD (pH = 7.4): -1.2879323
• Log P: 0.8978192
• 摩尔折射率: 93.2526 cm^3
• 极化性: 35.423843 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.36
• LOG S: -3.33
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5