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

• ChemBase编号: 411469
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)C)OCc2ncccc2)CC1
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccn1)CCN(CC2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C28H32N4O4/c1-18(2)24-16-23(31-36-24)27(34)32-14-11-28(12-15-32)22-10-5-4-9-21(22)25(30-19(3)33)26(28)35-17-20-8-6-7-13-29-20/h4-10,13,16,18,25-26H,11-12,14-15,17H2,1-3H3,(H,30,33)/t25-,26+/m1/s1
• InChIKey: SPXGKXVHVUFSMC-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.712707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5150402
• LogD (pH = 7.4): 2.5230737
• Log P: 2.523179
• 摩尔折射率: 135.1538 cm^3
• 极化性: 51.755337 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.89
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5