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

• ChemBase编号: 739295
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: N1(C(=O)CCn2nnnc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C16H28N6O2/c23-12-15-11-21(16(24)5-8-22-13-17-18-19-22)10-14(15)9-20-6-3-1-2-4-7-20/h13-15,23H,1-12H2/t14-,15-/m1/s1
• InChIKey: WGRYTSZZPUUVCS-HUUCEWRRSA-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]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.37976
• LogD (pH = 7.4): -3.309491
• Log P: -0.94270205
• 摩尔折射率: 104.548 cm^3
• 极化性: 34.960186 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: 0.01
• LOG S: -2.97
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6