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

• ChemBase编号: 672758
• 分子式: C28H28N2O3S
• 平均质量: 472.59852
• 单一同位素质量: 472.18206377
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cscc2)c2c(C31CCN(CC3)Cc1cc3c(o1)cccc3)cccc2
• InChI: InChI=1S/C28H28N2O3S/c1-32-26-25(29-27(31)20-10-15-34-18-20)22-7-3-4-8-23(22)28(26)11-13-30(14-12-28)17-21-16-19-6-2-5-9-24(19)33-21/h2-10,15-16,18,25-26H,11-14,17H2,1H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: RCPRJTJWCGPSRO-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.678953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1622506
• LogD (pH = 7.4): 2.6466646
• Log P: 4.4545994
• 摩尔折射率: 134.1708 cm^3
• 极化性: 52.71631 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: 4.93
• LOG S: -6.12
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4