N'-cyclopentyl-N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]butanediamide

• ChemBase编号: 741538
• 分子式: C14H24N2O4S
• 平均质量: 316.41636
• 单一同位素质量: 316.14567826
• SMILES: S1(=O)(=O)CC(CNC(=O)CCC(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H24N2O4S/c17-13(15-9-11-7-8-21(19,20)10-11)5-6-14(18)16-12-3-1-2-4-12/h11-12H,1-10H2,(H,15,17)(H,16,18)
• InChIKey: GXEGOKXMKOMWHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]succinamide
• 别名: N-cyclopentyl-N'-[(1,1-dioxidotetrahydro-3-thienyl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.072801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3126822
• LogD (pH = 7.4): -1.312682
• Log P: -1.312682
• 摩尔折射率: 79.3362 cm^3
• 极化性: 31.732992 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: -1.66
• LOG S: -1.4
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 6