N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide

• ChemBase编号: 333432
• 分子式: C26H27ClN2O3S
• 平均质量: 483.02218
• 单一同位素质量: 482.14309141
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(Cc1c(ccc(c1)Cl)O)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccsc2)c2c(C31CCN(CC3)Cc1cc(Cl)ccc1O)cccc2
• InChI: InChI=1S/C26H27ClN2O3S/c1-32-24-23(28-25(31)17-8-13-33-16-17)20-4-2-3-5-21(20)26(24)9-11-29(12-10-26)15-18-14-19(27)6-7-22(18)30/h2-8,13-14,16,23-24,30H,9-12,15H2,1H3,(H,28,31)/t23-,24+/m1/s1
• InChIKey: STUYAGPCGOUCIB-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• 别名: N-[(2R*,3R*)-1'-(5-chloro-2-hydroxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 7.7476263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5942738
• LogD (pH = 7.4): 3.1315348
• Log P: 3.4950526
• 摩尔折射率: 132.2379 cm^3
• 极化性: 50.808926 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 4.66
• LOG S: -5.88
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4