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

• ChemBase编号: 584471
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: N1(C(=O)CCn2nnnc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C15H26N6O2/c22-11-14-10-20(15(23)4-7-21-12-16-17-18-21)9-13(14)8-19-5-2-1-3-6-19/h12-14,22H,1-11H2/t13-,14-/m1/s1
• InChIKey: PRFQJQJCKJMAGR-ZIAGYGMSSA-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]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: {(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.7200837
• LogD (pH = 7.4): -3.3061833
• Log P: -1.3872707
• 摩尔折射率: 99.947 cm^3
• 极化性: 33.12806 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.39
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6