1-(2-methoxyethyl)-N-methyl-N-[3-(phenylsulfanyl)propyl]pyrrolidine-3-carboxamide

• ChemBase编号: 361195
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: C1(C(=O)N(CCCSc2ccccc2)C)CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)C(=O)N(CCCSc1ccccc1)C
• InChI: InChI=1S/C18H28N2O2S/c1-19(10-6-14-23-17-7-4-3-5-8-17)18(21)16-9-11-20(15-16)12-13-22-2/h3-5,7-8,16H,6,9-15H2,1-2H3
• InChIKey: FXYJRQKVKFZLJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-methyl-N-[3-(phenylsulfanyl)propyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-methyl-N-[3-(phenylsulfanyl)propyl]pyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-methyl-N-[3-(phenylthio)propyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3227351
• LogD (pH = 7.4): 0.18417808
• Log P: 1.9541727
• 摩尔折射率: 98.0366 cm^3
• 极化性: 38.170395 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9