1-{[(3R,4R)-4-(hydroxymethyl)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 541799
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(nn[nH]n1)c1ccc(CN2C[C@H]([C@H](C2)CO)CN2CCC(CC2)O)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C19H28N6O2/c26-13-17-12-25(11-16(17)10-24-7-5-18(27)6-8-24)9-14-1-3-15(4-2-14)19-20-22-23-21-19/h1-4,16-18,26-27H,5-13H2,(H,20,21,22,23)/t16-,17-/m1/s1
• InChIKey: IBXRIKXRNSRAEO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-({(3R*,4R*)-4-(hydroxymethyl)-1-[4-(2H-tetrazol-5-yl)benzyl]pyrrolidin-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 7.1092224
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.9772706
• LogD (pH = 7.4): -2.143184
• Log P: -1.4807346
• 摩尔折射率: 117.558 cm^3
• 极化性: 40.59044 Å^3
• 极化表面积: 101.4 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: 7
• 质子供体: 3
• Log P: -0.44
• LOG S: -1.84
• 极化表面积: 101.4 Å^2
• 可自由旋转的化学键: 6