N-[(2R,3R)-2-methoxy-1'-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 726338
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1n(c3cc(ccc3)C)ccn1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1nccn1c1cccc(c1)C)cccc2
• InChI: InChI=1S/C30H32N4O3/c1-21-7-5-8-22(19-21)34-17-14-31-26(34)20-33-15-12-30(13-16-33)24-10-4-3-9-23(24)27(28(30)36-2)32-29(35)25-11-6-18-37-25/h3-11,14,17-19,27-28H,12-13,15-16,20H2,1-2H3,(H,32,35)/t27-,28+/m1/s1
• InChIKey: YDMSRRHFVYXOPB-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-{[1-(3-methylphenyl)imidazol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-((2R*,3R*)-2-methoxy-1'-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.119552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9819057
• LogD (pH = 7.4): 3.642166
• Log P: 4.005032
• 摩尔折射率: 153.0539 cm^3
• 极化性: 55.39904 Å^3
• 极化表面积: 72.53 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: 3.94
• LOG S: -6.59
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5