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

• ChemBase编号: 497345
• 分子式: C11H20N6O2
• 平均质量: 268.3155
• 单一同位素质量: 268.16477391
• SMILES: N1(C(=O)Cn2nncn2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cn1nncn1
• InChI: InChI=1S/C11H20N6O2/c1-15(2)3-9-4-16(5-10(9)7-18)11(19)6-17-13-8-12-14-17/h8-10,18H,3-7H2,1-2H3/t9-,10-/m1/s1
• InChIKey: SHVCDJVOFINPFG-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,3,4-tetrazol-2-yl)ethanone
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-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): -5.264443
• LogD (pH = 7.4): -3.7817082
• Log P: -1.9709969
• 摩尔折射率: 82.7961 cm^3
• 极化性: 26.515154 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: -1.32
• LOG S: -1.34
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5