N-[(2R,3R)-1'-(5-propyl-1,2-oxazole-3-carbonyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 391577
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)C)OCc2ccncc2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OCc1ccncc1)NC(=O)C
• InChI: InChI=1S/C28H32N4O4/c1-3-6-21-17-24(31-36-21)27(34)32-15-11-28(12-16-32)23-8-5-4-7-22(23)25(30-19(2)33)26(28)35-18-20-9-13-29-14-10-20/h4-5,7-10,13-14,17,25-26H,3,6,11-12,15-16,18H2,1-2H3,(H,30,33)/t25-,26+/m1/s1
• InChIKey: WNZZUFNNFIZXOU-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(5-propyl-1,2-oxazole-3-carbonyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(5-propyl-1,2-oxazole-3-carbonyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-[(5-propyl-3-isoxazolyl)carbonyl]-2-(4-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.707055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4168754
• LogD (pH = 7.4): 2.5197701
• Log P: 2.521303
• 摩尔折射率: 135.8054 cm^3
• 极化性: 51.754276 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.76
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5