[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 543017
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H26N6O2/c26-13-15-12-25(11-14(15)10-24-8-4-1-5-9-24)19(27)17-7-3-2-6-16(17)18-20-22-23-21-18/h2-3,6-7,14-15,26H,1,4-5,8-13H2,(H,20,21,22,23)/t14-,15-/m1/s1
• InChIKey: SHASBGYGUXOQGC-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[2-(1H-tetrazol-5-yl)benzoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 4.122979
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5735667
• LogD (pH = 7.4): -1.5481886
• Log P: -1.5535598
• 摩尔折射率: 116.3048 cm^3
• 极化性: 39.459236 Å^3
• 极化表面积: 98.24 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: 2
• Log P: -0.47
• LOG S: -2.81
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 5