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

• ChemBase编号: 361543
• 分子式: C24H32N2O2S
• 平均质量: 412.58808
• 单一同位素质量: 412.21844927
• SMILES: C12(c3c([C@@H](NC(=O)c4sccc4)[C@@H]1OC)cccc3)CCN(CC2)CCC(C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccs2)c2c(C31CCN(CC3)CCC(C)C)cccc2
• InChI: InChI=1S/C24H32N2O2S/c1-17(2)10-13-26-14-11-24(12-15-26)19-8-5-4-7-18(19)21(22(24)28-3)25-23(27)20-9-6-16-29-20/h4-9,16-17,21-22H,10-15H2,1-3H3,(H,25,27)/t21-,22+/m1/s1
• InChIKey: MFMJEWIUDBWQMH-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.941279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9493376
• LogD (pH = 7.4): 1.9711268
• Log P: 4.394359
• 摩尔折射率: 119.0459 cm^3
• 极化性: 46.115612 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4