1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4H-1,2,4-triazol-4-yl)ethan-1-one

• ChemBase编号: 748200
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: N1(C(=O)Cn2cnnc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cn1cnnc1
• InChI: InChI=1S/C16H27N5O2/c22-11-15-9-21(16(23)10-20-12-17-18-13-20)8-14(15)7-19-5-3-1-2-4-6-19/h12-15,22H,1-11H2/t14-,15-/m1/s1
• InChIKey: BLCALELSBJAMRX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4H-1,2,4-triazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone
• 别名: [(3R*,4R*)-4-(1-azepanylmethyl)-1-(4H-1,2,4-triazol-4-ylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.851723
• LogD (pH = 7.4): -3.7812178
• Log P: -1.4144263
• 摩尔折射率: 90.4397 cm^3
• 极化性: 33.96834 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.49
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5