N-[(2R,3R)-1'-[(4-chlorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 334445
• 分子式: C26H27ClN2O3
• 平均质量: 450.95718
• 单一同位素质量: 450.17102041
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1ccc(cc1)Cl)cccc2
• InChI: InChI=1S/C26H27ClN2O3/c1-31-24-23(28-25(30)22-7-4-16-32-22)20-5-2-3-6-21(20)26(24)12-14-29(15-13-26)17-18-8-10-19(27)11-9-18/h2-11,16,23-24H,12-15,17H2,1H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: MFCMEPKIJWPMGP-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4744388
• LogD (pH = 7.4): 3.2402515
• Log P: 4.259324
• 摩尔折射率: 125.5421 cm^3
• 极化性: 48.409077 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.82
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4