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

• ChemBase编号: 341805
• 分子式: C14H24N6O2
• 平均质量: 308.37936
• 单一同位素质量: 308.19607404
• SMILES: N1(C(=O)Cn2nnnc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C14H24N6O2/c21-10-13-8-19(14(22)9-20-11-15-16-17-20)7-12(13)6-18-4-2-1-3-5-18/h11-13,21H,1-10H2/t12-,13-/m1/s1
• InChIKey: MJLQRWYMTDWLEL-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-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-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: [(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-(1H-tetrazol-1-ylacetyl)pyrrolidin-3-yl]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): -4.9570966
• LogD (pH = 7.4): -3.5431957
• Log P: -1.6242834
• 摩尔折射率: 95.2476 cm^3
• 极化性: 31.297089 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: -0.72
• LOG S: -2.14
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5