N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 509857
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(cc(no1)C(C)C)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C13H21N3O3/c1-8(2)11-5-12(19-15-11)13(18)14-9-4-10(7-17)16(3)6-9/h5,8-10,17H,4,6-7H2,1-3H3,(H,14,18)/t9-,10+/m1/s1
• InChIKey: UOBSZPXLHWFCBA-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-isopropylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.570458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8751112
• LogD (pH = 7.4): -0.2700047
• Log P: 0.04351244
• 摩尔折射率: 71.6937 cm^3
• 极化性: 27.122675 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 0.59
• LOG S: -1.65
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4