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

• ChemBase编号: 427953
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(nnnc1C)c1cc(C(=O)N2C[C@H]([C@H](C2)CO)CN(CC)C)ccc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(c1)n1nnnc1C)C
• InChI: InChI=1S/C18H26N6O2/c1-4-22(3)9-15-10-23(11-16(15)12-25)18(26)14-6-5-7-17(8-14)24-13(2)19-20-21-24/h5-8,15-16,25H,4,9-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: IUQMCGNZXSVYLI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]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): -3.5369534
• LogD (pH = 7.4): -2.2357407
• Log P: -0.15721886
• 摩尔折射率: 102.9248 cm^3
• 极化性: 38.255768 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: -0.89
• LOG S: -2.36
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6