1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase编号: 849084
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: N1(C(=O)Cn2nncn2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cn1nncn1
• InChI: InChI=1S/C15H26N6O2/c22-11-14-9-20(15(23)10-21-17-12-16-18-21)8-13(14)7-19-5-3-1-2-4-6-19/h12-14,22H,1-11H2/t13-,14-/m1/s1
• InChIKey: DOJAIFHNJOLGND-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,3,4-tetrazol-2-yl)ethanone
• 别名: [(3R*,4R*)-4-(1-azepanylmethyl)-1-(2H-tetrazol-2-ylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1131196
• LogD (pH = 7.4): -3.0428505
• Log P: -0.6760621
• 摩尔折射率: 99.5391 cm^3
• 极化性: 33.118084 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.98
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5