N-cyclopentyl-3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 482731
• 分子式: C19H30N2O3S2
• 平均质量: 398.5831
• 单一同位素质量: 398.16978483
• SMILES: S1(=O)(=O)CC(N(CCC(=O)N(Cc2sc(cc2)C)C2CCCC2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCC(=O)N(C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H30N2O3S2/c1-15-7-8-18(25-15)13-21(16-5-3-4-6-16)19(22)9-11-20(2)17-10-12-26(23,24)14-17/h7-8,16-17H,3-6,9-14H2,1-2H3
• InChIKey: MSJODVZQAFAHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: N-cyclopentyl-3-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38811788
• LogD (pH = 7.4): 1.7973297
• Log P: 1.9635758
• 摩尔折射率: 105.9107 cm^3
• 极化性: 41.99825 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -4.04
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7