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

• ChemBase编号: 668598
• 分子式: C13H22N6O2
• 平均质量: 294.35278
• 单一同位素质量: 294.18042397
• SMILES: N1(C(=O)Cn2nnnc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C13H22N6O2/c20-9-12-7-18(13(21)8-19-10-14-15-16-19)6-11(12)5-17-3-1-2-4-17/h10-12,20H,1-9H2/t11-,12-/m1/s1
• InChIKey: GSMMBUKSEIFDSL-VXGBXAGGSA-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]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: [(3R*,4R*)-4-(1-pyrrolidinylmethyl)-1-(1H-tetrazol-1-ylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.43769
• LogD (pH = 7.4): -4.1063
• Log P: -2.0688522
• 摩尔折射率: 90.6466 cm^3
• 极化性: 29.46806 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: -1.28
• LOG S: -1.56
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5