2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 539454
• 分子式: C18H26N6O4
• 平均质量: 390.43684
• 单一同位素质量: 390.20155334
• SMILES: N1(C(=O)c2c(cc(n3nnnc3)cc2)O)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1O)n1cnnn1)C
• InChI: InChI=1S/C18H26N6O4/c1-22(5-6-28-2)8-13-9-23(10-14(13)11-25)18(27)16-4-3-15(7-17(16)26)24-12-19-20-21-24/h3-4,7,12-14,25-26H,5-6,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: RKDAUWHLNBSFTL-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-5-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)carbonyl]-5-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.952676
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.4221635
• LogD (pH = 7.4): -1.8351443
• Log P: -1.4745945
• 摩尔折射率: 106.7599 cm^3
• 极化性: 39.687744 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -2.55
• LOG S: -0.6
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 8