2-methanesulfonamido-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 683933
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(NCC(=O)NC1CC(=O)N(Cc2c3c(ccc2)cccc3)C1)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc2c1cccc2)CNS(=O)(=O)C
• InChI: InChI=1S/C18H21N3O4S/c1-26(24,25)19-10-17(22)20-15-9-18(23)21(12-15)11-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,15,19H,9-12H2,1H3,(H,20,22)
• InChIKey: IFMWCLVJEKOWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-methanesulfonamido-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-[(methylsulfonyl)amino]-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.14901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45926777
• LogD (pH = 7.4): -0.45994425
• Log P: -0.45925912
• 摩尔折射率: 96.9307 cm^3
• 极化性: 39.564407 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.32
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5