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

• ChemBase编号: 587643
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: N1(C(=O)Cn2nncc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cn1nncc1
• InChI: InChI=1S/C16H27N5O2/c22-13-15-11-20(16(23)12-21-8-5-17-18-21)10-14(15)9-19-6-3-1-2-4-7-19/h5,8,14-15,22H,1-4,6-7,9-13H2/t14-,15-/m1/s1
• InChIKey: SVLVZTKHDNKUQE-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-(1H-1,2,3-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,3-triazol-1-yl)ethanone
• 别名: [(3R*,4R*)-4-(1-azepanylmethyl)-1-(1H-1,2,3-triazol-1-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): -3.9492612
• LogD (pH = 7.4): -2.8789852
• Log P: -0.5121965
• 摩尔折射率: 99.6324 cm^3
• 极化性: 33.964546 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: 0.05
• LOG S: -2.9
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5