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

• ChemBase编号: 564702
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(noc(c1)CC)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)CC)OCc2cnccc2)CC1
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1noc(c1)CC
• InChI: InChI=1S/C28H32N4O4/c1-3-20-16-23(31-36-20)27(34)32-14-11-28(12-15-32)22-10-6-5-9-21(22)25(30-24(33)4-2)26(28)35-18-19-8-7-13-29-17-19/h5-10,13,16-17,25-26H,3-4,11-12,14-15,18H2,1-2H3,(H,30,33)/t25-,26+/m1/s1
• InChIKey: NBTBUTBXIMHBPV-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.680341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7171226
• LogD (pH = 7.4): 2.7764428
• Log P: 2.77727
• 摩尔折射率: 135.8313 cm^3
• 极化性: 51.75468 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: -6.17
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5