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

• ChemBase编号: 862678
• 分子式: C15H27N7O2
• 平均质量: 337.42058
• 单一同位素质量: 337.22262314
• SMILES: N1(C(=O)Cn2nnnc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cn1cnnn1
• InChI: InChI=1S/C15H27N7O2/c1-19-3-2-4-20(6-5-19)7-13-8-21(9-14(13)11-23)15(24)10-22-12-16-17-18-22/h12-14,23H,2-11H2,1H3/t13-,14-/m1/s1
• InChIKey: XWRNNZJXRSBNHH-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -6.20639
• LogD (pH = 7.4): -4.6661024
• Log P: -2.5675702
• 摩尔折射率: 104.0211 cm^3
• 极化性: 34.65727 Å^3
• 极化表面积: 90.62 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: 7
• 质子供体: 1
• Log P: -1.85
• LOG S: -1.39
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 5