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

• ChemBase编号: 582917
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: c1(nn[nH]n1)c1ccc(CN2C[C@H]([C@H](C2)CO)CN2CCN(CC2)CC)cc1
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C20H31N7O/c1-2-25-7-9-26(10-8-25)12-18-13-27(14-19(18)15-28)11-16-3-5-17(6-4-16)20-21-23-24-22-20/h3-6,18-19,28H,2,7-15H2,1H3,(H,21,22,23,24)/t18-,19-/m1/s1
• InChIKey: BYCITJCWQCWZBX-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-1-yl)methyl]-1-[4-(2H-tetrazol-5-yl)benzyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 7.375525
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.9266806
• LogD (pH = 7.4): -1.8202413
• Log P: -0.5979601
• 摩尔折射率: 124.6324 cm^3
• 极化性: 43.336853 Å^3
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.31
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 7