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

• ChemBase编号: 754153
• 分子式: C19H21ClN2O2S
• 平均质量: 376.90024
• 单一同位素质量: 376.1012266
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)OC)c(ccs1)Cl
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2sccc2Cl)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H21ClN2O2S/c1-24-17-15(22-18(23)16-14(20)6-11-25-16)12-4-2-3-5-13(12)19(17)7-9-21-10-8-19/h2-6,11,15,17,21H,7-10H2,1H3,(H,22,23)/t15-,17+/m1/s1
• InChIKey: DIRIYFSEEBSZQO-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.6
• LOG S: -4.17
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): -0.21449065
• LogD (pH = 7.4): 0.48884064
• Log P: 2.7437084
• 摩尔折射率: 100.1338 cm^3
• 极化性: 38.826958 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.16262
• 质子受体: 3
• 质子供体: 2