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

• ChemBase编号: 646952
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2nocc2)C1)C1CC1)C1CCOCC1
• Canonical SMILES: O=C(c1nocc1)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1
• InChI: InChI=1S/C16H23N3O3/c20-16(14-5-8-22-18-14)17-15-10-19(9-13(15)11-1-2-11)12-3-6-21-7-4-12/h5,8,11-13,15H,1-4,6-7,9-10H2,(H,17,20)/t13-,15+/m1/s1
• InChIKey: ANBHDHDDMDXVGI-HIFRSBDPSA-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]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.418983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.790846
• LogD (pH = 7.4): -1.2666554
• Log P: 0.4731758
• 摩尔折射率: 81.9281 cm^3
• 极化性: 31.333128 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.4
• LOG S: -2.62
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4