(3R,4R)-3-cyclopropyl-4-methyl-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 832105
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: N1(C(=O)c2c([nH]cc2)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C14H20N2O2/c1-9-7-16(8-14(9,18)11-3-4-11)13(17)12-5-6-15-10(12)2/h5-6,9,11,15,18H,3-4,7-8H2,1-2H3/t9-,14+/m1/s1
• InChIKey: JSPWGRPFBXBNQF-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.899305
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.992453
• LogD (pH = 7.4): 0.9924529
• Log P: 0.9924531
• 摩尔折射率: 69.9452 cm^3
• 极化性: 26.541164 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.06
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2