2,2-dimethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrrolidin-3-amine

• ChemBase编号: 338504
• 分子式: C10H20N6S
• 平均质量: 256.371
• 单一同位素质量: 256.14701567
• SMILES: c1(n(nnn1)C)SCCNC1C(NCC1)(C)C
• Canonical SMILES: Cn1nnnc1SCCNC1CCNC1(C)C
• InChI: InChI=1S/C10H20N6S/c1-10(2)8(4-5-12-10)11-6-7-17-9-13-14-15-16(9)3/h8,11-12H,4-7H2,1-3H3
• InChIKey: DNHRUHKTTSQSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrrolidin-3-amine
• IUPAC传统名: 2,2-dimethyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrrolidin-3-amine
• 别名: 2,2-dimethyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9028087
• LogD (pH = 7.4): -2.630763
• Log P: 0.32204014
• 摩尔折射率: 83.0424 cm^3
• 极化性: 27.297522 Å^3
• 极化表面积: 67.66 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: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -0.71
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5