N-[(1R,3S)-3-[(2-methoxyethyl)(methyl)carbamoyl]cyclopentyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 495630
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N[C@H]1C[C@@H](C(=O)N(CCOC)C)CC1
• Canonical SMILES: COCCN(C(=O)[C@H]1CC[C@H](C1)NC(=O)c1scc2c1OCCO2)C
• InChI: InChI=1S/C17H24N2O5S/c1-19(5-6-22-2)17(21)11-3-4-12(9-11)18-16(20)15-14-13(10-25-15)23-7-8-24-14/h10-12H,3-9H2,1-2H3,(H,18,20)/t11-,12+/m0/s1
• InChIKey: ZYXDWUVGOVGYMG-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-[(2-methoxyethyl)(methyl)carbamoyl]cyclopentyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-[(2-methoxyethyl)(methyl)carbamoyl]cyclopentyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-((1R*,3S*)-3-{[(2-methoxyethyl)(methyl)amino]carbonyl}cyclopentyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.597368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6444562
• LogD (pH = 7.4): 0.6444562
• Log P: 0.64445645
• 摩尔折射率: 93.1926 cm^3
• 极化性: 35.850544 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.21
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6