N-[(3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 351941
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(nnc(s1)C)CN1C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)Cc1nnc(s1)C)C
• InChI: InChI=1S/C17H28N4O2S/c1-11(2)14-8-21(10-16-20-19-12(3)24-16)9-15(14)18-17(22)13-4-6-23-7-5-13/h11,13-15H,4-10H2,1-3H3,(H,18,22)/t14-,15+/m1/s1
• InChIKey: GWXMSBRZFRSYFV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.08548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8053647
• LogD (pH = 7.4): 0.39584547
• Log P: 0.48790163
• 摩尔折射率: 95.9765 cm^3
• 极化性: 36.791035 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.46
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5