[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 332483
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n12c(nnn1)ccc(C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)c2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C17H25N7O2/c1-21-4-6-22(7-5-21)8-14-9-23(10-15(14)12-25)17(26)13-2-3-16-18-19-20-24(16)11-13/h2-3,11,14-15,25H,4-10,12H2,1H3/t14-,15-/m1/s1
• InChIKey: UYGHDAIMBGHTIL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.8637888
• LogD (pH = 7.4): -2.1092753
• Log P: -0.9977095
• 摩尔折射率: 110.9435 cm^3
• 极化性: 36.887634 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -3.18
• LOG S: -0.42
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 4