2-[cyclopentyl(methyl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 363002
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN(C2CCCC2)C)COC1
• Canonical SMILES: O=C(CN(C1CCCC1)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H27N3O3/c1-12-7-15(23-19-12)8-13-10-22-11-16(13)18-17(21)9-20(2)14-5-3-4-6-14/h7,13-14,16H,3-6,8-11H2,1-2H3,(H,18,21)/t13-,16+/m1/s1
• InChIKey: ZQUBRGYYDFICEU-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: N~2~-cyclopentyl-N~2~-methyl-N~1~-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.684876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1734962
• LogD (pH = 7.4): -0.41424444
• Log P: 0.65851986
• 摩尔折射率: 87.9923 cm^3
• 极化性: 34.0065 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.2
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6