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

• ChemBase编号: 414763
• 分子式: C27H30N2O2S
• 平均质量: 446.6043
• 单一同位素质量: 446.20279921
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(Cc1c(C)cccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccsc2)c2c(C31CCN(CC3)Cc1ccccc1C)cccc2
• InChI: InChI=1S/C27H30N2O2S/c1-19-7-3-4-8-20(19)17-29-14-12-27(13-15-29)23-10-6-5-9-22(23)24(25(27)31-2)28-26(30)21-11-16-32-18-21/h3-11,16,18,24-25H,12-15,17H2,1-2H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: LDWKODDTLBPNMP-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[(2-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[(2-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(2-methylbenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.757215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0204551
• LogD (pH = 7.4): 3.773114
• Log P: 4.8888965
• 摩尔折射率: 130.4934 cm^3
• 极化性: 50.104324 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.51
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4