1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 653829
• 分子式: C12H22N6O2
• 平均质量: 282.34208
• 单一同位素质量: 282.18042397
• SMILES: n1nn(cn1)CCCC(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)CCCn1cnnn1)C
• InChI: InChI=1S/C12H22N6O2/c1-16(2)8-12(20)5-7-17(9-12)11(19)4-3-6-18-10-13-14-15-18/h10,20H,3-9H2,1-2H3
• InChIKey: FABZIAVEMXKERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 3-[(dimethylamino)methyl]-1-[4-(1H-tetrazol-1-yl)butanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.98335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.9987288
• LogD (pH = 7.4): -3.4008205
• Log P: -1.8027084
• 摩尔折射率: 87.4568 cm^3
• 极化性: 28.352064 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: -1.6
• LOG S: -1.2
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6