[(3R,4R)-4-(azepan-1-ylmethyl)-1-(1-methyl-1H-imidazole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 688247
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)n(cnc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cncn1C
• InChI: InChI=1S/C17H28N4O2/c1-19-13-18-8-16(19)17(23)21-10-14(15(11-21)12-22)9-20-6-4-2-3-5-7-20/h8,13-15,22H,2-7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: VMKKIFUPBUTHEL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(1-methyl-1H-imidazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(3-methylimidazole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(1-methyl-1H-imidazol-5-yl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8880858
• LogD (pH = 7.4): -2.7102666
• Log P: -0.35437393
• 摩尔折射率: 91.2726 cm^3
• 极化性: 34.5428 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.62
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4