1-[3-(aminomethyl)pyrrolidin-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase编号: 482549
• 分子式: C16H24N2OS
• 平均质量: 292.43956
• 单一同位素质量: 292.1609344
• SMILES: N1(C(=O)CSCc2cc(cc(c2)C)C)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C16H24N2OS/c1-12-5-13(2)7-15(6-12)10-20-11-16(19)18-4-3-14(8-17)9-18/h5-7,14H,3-4,8-11,17H2,1-2H3
• InChIKey: XGWVTXYLGDWYHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethanone
• 别名: 1-(1-{[(3,5-dimethylbenzyl)thio]acetyl}pyrrolidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0622911
• LogD (pH = 7.4): -0.34801352
• Log P: 1.9469429
• 摩尔折射率: 86.9837 cm^3
• 极化性: 33.66524 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.54
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5