4-cyano-N-[(3R,4S)-4-cyclopropyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 616989
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)Cc2sccc2)(C#N)CCOCC1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cccs1
• InChI: InChI=1S/C19H25N3O2S/c20-13-19(5-7-24-8-6-19)18(23)21-17-12-22(10-15-2-1-9-25-15)11-16(17)14-3-4-14/h1-2,9,14,16-17H,3-8,10-12H2,(H,21,23)/t16-,17+/m1/s1
• InChIKey: BSECBOATPQUMLJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[(3R,4S)-4-cyclopropyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: 4-cyano-N-[(3R,4S)-4-cyclopropyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: 4-cyano-N-[(3R*,4S*)-4-cyclopropyl-1-(2-thienylmethyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.02611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8170407
• LogD (pH = 7.4): 0.5146035
• Log P: 0.66369915
• 摩尔折射率: 97.1628 cm^3
• 极化性: 37.707806 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.85
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 5