N-[(3R,4S)-4-cyclopropyl-1-(2-ethoxyethyl)pyrrolidin-3-yl]-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 424555
• 分子式: C17H30N2O4S
• 平均质量: 358.4961
• 单一同位素质量: 358.19262845
• SMILES: S1(=O)(=O)CCC(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCOCC)CC1
• Canonical SMILES: CCOCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H30N2O4S/c1-2-23-8-7-19-11-15(13-3-4-13)16(12-19)18-17(20)14-5-9-24(21,22)10-6-14/h13-16H,2-12H2,1H3,(H,18,20)/t15-,16+/m1/s1
• InChIKey: DHVSNDIGJXEVQB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-ethoxyethyl)pyrrolidin-3-yl]-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-ethoxyethyl)pyrrolidin-3-yl]-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-ethoxyethyl)-3-pyrrolidinyl]tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 15.36455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.235217
• LogD (pH = 7.4): -0.71625495
• Log P: -0.48288497
• 摩尔折射率: 93.6094 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.71
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7