N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 618491
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(Cc3oc(cc3)C)C2)C(=O)NCC)c(nns1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)c1snnc1C
• InChI: InChI=1S/C17H23N5O3S/c1-4-18-16(23)14-7-12(19-17(24)15-11(3)20-21-26-15)8-22(14)9-13-6-5-10(2)25-13/h5-6,12,14H,4,7-9H2,1-3H3,(H,18,23)(H,19,24)/t12-,14+/m1/s1
• InChIKey: NOFIMJGDQNXMPM-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: (4R)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-4-{[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.621737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.03521001
• LogD (pH = 7.4): 0.30776572
• Log P: 0.31471786
• 摩尔折射率: 98.743 cm^3
• 极化性: 36.947067 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.42
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6