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

• ChemBase编号: 351390
• 分子式: C23H28N2O2S
• 平均质量: 396.54562
• 单一同位素质量: 396.18714915
• SMILES: C12(c3c([C@@H](NC(=O)c4sccc4)[C@@H]1OC)cccc3)CCN(CC1CC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccs2)c2c(C31CCN(CC3)CC1CC1)cccc2
• InChI: InChI=1S/C23H28N2O2S/c1-27-21-20(24-22(26)19-7-4-14-28-19)17-5-2-3-6-18(17)23(21)10-12-25(13-11-23)15-16-8-9-16/h2-7,14,16,20-21H,8-13,15H2,1H3,(H,24,26)/t20-,21+/m1/s1
• InChIKey: PLIFHCMNEZWYLC-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.053905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15880655
• LogD (pH = 7.4): 1.3758959
• Log P: 3.5640185
• 摩尔折射率: 112.5657 cm^3
• 极化性: 43.545406 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: 3.38
• LOG S: -4.78
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4