N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-3-(thiophen-3-yl)propanamide

• ChemBase编号: 584549
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: N1(CC(CN(C(=O)CCc2cscc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CCc1cscc1
• InChI: InChI=1S/C19H24N2OS/c1-20(19(22)8-7-16-10-12-23-15-16)13-17-9-11-21(14-17)18-5-3-2-4-6-18/h2-6,10,12,15,17H,7-9,11,13-14H2,1H3
• InChIKey: JKVUSPKXMCTKHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-3-(thiophen-3-yl)propanamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-3-(3-thienyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3004112
• LogD (pH = 7.4): 3.449652
• Log P: 3.4519293
• 摩尔折射率: 96.7558 cm^3
• 极化性: 36.76409 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.13
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6