N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-(1,1-dioxo-1λ6-thian-4-yl)acetamide

• ChemBase编号: 865780
• 分子式: C17H30N2O4S
• 平均质量: 358.4961
• 单一同位素质量: 358.19262845
• SMILES: S1(=O)(=O)CCC(CC(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCOC)CC1
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H30N2O4S/c1-23-7-6-19-11-15(14-2-3-14)16(12-19)18-17(20)10-13-4-8-24(21,22)9-5-13/h13-16H,2-12H2,1H3,(H,18,20)/t15-,16+/m1/s1
• InChIKey: DUVXYRLWAQERGB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-(1,1-dioxo-1λ^6-thian-4-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-(1,1-dioxo-1λ^6-thian-4-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-2-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetamide

理论计算性质

JChem

• Log P: -0.65109146
• 摩尔折射率: 93.4359 cm^3
• 极化性: 37.496826 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.416751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4447465
• LogD (pH = 7.4): -0.9027727

Provided by Chembridge

• Log P: -0.81
• LOG S: -2.43
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1