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

• ChemBase编号: 793184
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(nn[nH]n1)c1ccc(CN2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C19H29N7O/c1-24-6-8-25(9-7-24)11-17-12-26(13-18(17)14-27)10-15-2-4-16(5-3-15)19-20-22-23-21-19/h2-5,17-18,27H,6-14H2,1H3,(H,20,21,22,23)/t17-,18-/m1/s1
• InChIKey: UXTGNQXSONTMSH-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.751733
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.0478067
• LogD (pH = 7.4): -1.8013154
• Log P: -0.8852405
• 摩尔折射率: 119.8838 cm^3
• 极化性: 41.49462 Å^3
• 极化表面积: 84.41 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: 2
• Log P: -0.53
• LOG S: -1.76
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 6