[(3R,4R)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 422006
• 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]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C18H29N3O2/c1-2-16-6-7-17(19-16)18(23)21-11-14(15(12-21)13-22)10-20-8-4-3-5-9-20/h6-7,14-15,19,22H,2-5,8-13H2,1H3/t14-,15-/m1/s1
• InChIKey: YWWZXOUKFPRVGG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.853047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.447949
• LogD (pH = 7.4): -1.0611124
• 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: -0.19
• LOG S: -2.68
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5