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

• ChemBase编号: 447108
• 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)c(nc[nH]1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C17H28N4O2/c1-13-16(19-12-18-13)17(23)21-9-14(15(10-21)11-22)8-20-6-4-2-3-5-7-20/h12,14-15,22H,2-11H2,1H3,(H,18,19)/t14-,15-/m1/s1
• InChIKey: RJEIJCACJWHXPJ-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.955981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0053844
• LogD (pH = 7.4): -2.8354158
• Log P: -0.7105347
• 摩尔折射率: 90.9674 cm^3
• 极化性: 34.547825 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.24
• LOG S: -3.05
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4