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

• ChemBase编号: 521242
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nn[nH]n1)c1ccc(CN2C[C@H]([C@H](C2)CO)CN2CCCC2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C18H26N6O/c25-13-17-12-24(11-16(17)10-23-7-1-2-8-23)9-14-3-5-15(6-4-14)18-19-21-22-20-18/h3-6,16-17,25H,1-2,7-13H2,(H,19,20,21,22)/t16-,17-/m1/s1
• InChIKey: GJEWIBSNSZWKMH-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.19506
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1701264
• LogD (pH = 7.4): -1.3462452
• Log P: -0.6042053
• 摩尔折射率: 111.3747 cm^3
• 极化性: 38.12576 Å^3
• 极化表面积: 81.17 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: 2
• Log P: 0.84
• LOG S: -1.41
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 6