1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 344452
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)CCCn2c(ncc2)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C18H30N4O2/c1-15-19-6-10-21(15)9-4-5-18(24)22-12-16(17(13-22)14-23)11-20-7-2-3-8-20/h6,10,16-17,23H,2-5,7-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: VHCZZHQVUFKDLA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: [(3R*,4R*)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.0761204
• LogD (pH = 7.4): -2.9768882
• Log P: -0.6943733
• 摩尔折射率: 94.9166 cm^3
• 极化性: 36.590977 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.57
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7