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

• ChemBase编号: 511316
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(noc(c1)C(C)C)C(=O)N[C@@H]1[C@H](CN(C1)C1CCOCC1)C1CC1
• Canonical SMILES: CC(c1onc(c1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1)C
• InChI: InChI=1S/C19H29N3O3/c1-12(2)18-9-16(21-25-18)19(23)20-17-11-22(10-15(17)13-3-4-13)14-5-7-24-8-6-14/h9,12-15,17H,3-8,10-11H2,1-2H3,(H,20,23)/t15-,17+/m1/s1
• InChIKey: NEZVABBQZICRSD-WBVHZDCISA-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]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.4999485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7094712
• LogD (pH = 7.4): -0.19274308
• Log P: 1.5602324
• 摩尔折射率: 96.0734 cm^3
• 极化性: 36.75843 Å^3
• 极化表面积: 67.6 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: 2.74
• LOG S: -4.07
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5