N-[(2R,3R)-1'-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 457062
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(C(=O)Cc1c(onc1C)C)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)Cc1c(C)noc1C)cccc2
• InChI: InChI=1S/C26H35N3O5/c1-5-22(30)27-24-19-8-6-7-9-21(19)26(25(24)33-15-14-32-4)10-12-29(13-11-26)23(31)16-20-17(2)28-34-18(20)3/h6-9,24-25H,5,10-16H2,1-4H3,(H,27,30)/t24-,25+/m1/s1
• InChIKey: VZGRBAHLQQEZJN-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-1'-[(3,5-dimethyl-4-isoxazolyl)acetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.032781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4266092
• LogD (pH = 7.4): 1.4266553
• Log P: 1.4266567
• 摩尔折射率: 128.91 cm^3
• 极化性: 49.422096 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.75
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6