2-[(cyclopropylmethyl)sulfanyl]-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 600062
• 分子式: C18H26N2OS
• 平均质量: 318.47684
• 单一同位素质量: 318.17658446
• SMILES: N1(CC(CN(C(=O)CSCC2CC2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CSCC1CC1
• InChI: InChI=1S/C18H26N2OS/c1-19(18(21)14-22-13-15-7-8-15)11-16-9-10-20(12-16)17-5-3-2-4-6-17/h2-6,15-16H,7-14H2,1H3
• InChIKey: PCYNMBRXIZLFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-[(cyclopropylmethyl)thio]-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.531435
• LogD (pH = 7.4): 2.6806755
• Log P: 2.682953
• 摩尔折射率: 94.7985 cm^3
• 极化性: 36.386417 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.75
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7