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

• ChemBase编号: 433402
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)C2CCOCC2)C2CC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1
• InChI: InChI=1S/C16H24N4O2S/c1-10-15(23-19-18-10)16(21)17-14-9-20(8-13(14)11-2-3-11)12-4-6-22-7-5-12/h11-14H,2-9H2,1H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: LCRORSHDYXBUBM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.62265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.327095
• LogD (pH = 7.4): -0.5821511
• Log P: 0.5753273
• 摩尔折射率: 89.5317 cm^3
• 极化性: 34.064167 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.85
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4