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

• ChemBase编号: 484890
• 分子式: C26H28N2O2S
• 平均质量: 432.57772
• 单一同位素质量: 432.18714915
• SMILES: C12(c3c([C@@H](NC(=O)c4sccc4)[C@@H]1OC)cccc3)CCN(CC2)Cc1ccccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccs2)c2c(C31CCN(CC3)Cc1ccccc1)cccc2
• InChI: InChI=1S/C26H28N2O2S/c1-30-24-23(27-25(29)22-12-7-17-31-22)20-10-5-6-11-21(20)26(24)13-15-28(16-14-26)18-19-8-3-2-4-9-19/h2-12,17,23-24H,13-16,18H2,1H3,(H,27,29)/t23-,24+/m1/s1
• InChIKey: NUUQCCQOCNKXNB-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.966997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6263199
• LogD (pH = 7.4): 3.3762462
• Log P: 4.507914
• 摩尔折射率: 125.2363 cm^3
• 极化性: 48.344635 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: 4.37
• LOG S: -5.42
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4