N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 393159
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C19H29N3O3/c1-14-10-16(25-21-14)11-15-12-24-13-17(15)20-18(23)19(6-2-3-7-19)22-8-4-5-9-22/h10,15,17H,2-9,11-13H2,1H3,(H,20,23)/t15-,17+/m1/s1
• InChIKey: PVOIJTDPVQYIEM-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• 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
• Acid pKa: 13.453076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6710145
• LogD (pH = 7.4): 0.057176486
• Log P: 1.2924645
• 摩尔折射率: 95.5731 cm^3
• 极化性: 36.957645 Å^3

Provided by Chembridge

• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.42