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

• ChemBase编号: 496942
• 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)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1sc3c(c1)cccc3)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1cc3c(s1)cccc3)cccc2
• InChI: InChI=1S/C28H28N2O3S/c1-32-26-25(29-27(31)23-10-6-16-33-23)21-8-3-4-9-22(21)28(26)12-14-30(15-13-28)18-20-17-19-7-2-5-11-24(19)34-20/h2-11,16-17,25-26H,12-15,18H2,1H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: LFNZMBMSQMBNLO-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.325404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2719573
• LogD (pH = 7.4): 2.5360477
• Log P: 4.663744
• 摩尔折射率: 133.8615 cm^3
• 极化性: 52.71495 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: 4.73
• LOG S: -6.34
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4