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

• ChemBase编号: 596738
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(CC2)C1CCSCC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)C1CCSCC1)cccc2
• InChI: InChI=1S/C24H30N2O3S/c1-28-22-21(25-23(27)20-7-4-14-29-20)18-5-2-3-6-19(18)24(22)10-12-26(13-11-24)17-8-15-30-16-9-17/h2-7,14,17,21-22H,8-13,15-16H2,1H3,(H,25,27)/t21-,22+/m1/s1
• InChIKey: ARMBCTBDBBPKAM-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.394369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6599041
• LogD (pH = 7.4): 0.37246537
• Log P: 2.7834666
• 摩尔折射率: 120.5778 cm^3
• 极化性: 46.653828 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.18
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 3