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

• ChemBase编号: 401213
• 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)CCCO)CC1
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H30N2O4S/c20-7-1-6-19-11-15(14-2-3-14)16(12-19)18-17(21)10-13-4-8-24(22,23)9-5-13/h13-16,20H,1-12H2,(H,18,21)/t15-,16+/m1/s1
• InChIKey: FXDXLONGXLTHRP-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.301356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2505183
• LogD (pH = 7.4): -1.6029489
• Log P: -1.2342582
• 摩尔折射率: 93.5501 cm^3
• 极化性: 37.426517 Å^3
• 极化表面积: 86.71 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: 2
• Log P: -1.42
• LOG S: -1.91
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7