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

• ChemBase编号: 748156
• 分子式: C18H19ClN2O2S
• 平均质量: 362.87366
• 单一同位素质量: 362.08557654
• SMILES: [C@H]1(NC(=O)c2sc(cc2)Cl)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: Clc1ccc(s1)C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C18H19ClN2O2S/c19-14-6-5-13(24-14)17(23)21-15-11-3-1-2-4-12(11)18(16(15)22)7-9-20-10-8-18/h1-6,15-16,20,22H,7-10H2,(H,21,23)/t15-,16+/m1/s1
• InChIKey: AOGWYZBFFIAONJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide
• 别名: 5-chloro-N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.714181
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.67017937
• LogD (pH = 7.4): 0.26463997
• Log P: 2.5273073
• 摩尔折射率: 94.5425 cm^3
• 极化性: 36.952747 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.7
• LOG S: -4.15
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2