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

• ChemBase编号: 675423
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3C)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C20H28N6O2/c1-15-21-22-23-26(15)10-16-4-6-17(7-5-16)20(28)25-12-18(19(13-25)14-27)11-24-8-2-3-9-24/h4-7,18-19,27H,2-3,8-14H2,1H3/t18-,19-/m1/s1
• InChIKey: NRWVPFQNQYXMMY-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4062583
• LogD (pH = 7.4): -2.06374
• Log P: -0.04171468
• 摩尔折射率: 120.8715 cm^3
• 极化性: 40.46786 Å^3
• 极化表面积: 87.38 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: 1
• Log P: -1.21
• LOG S: -2.28
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6