N-[(2R,3R)-1'-{[3-(2-hydroxyethoxy)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide

• ChemBase编号: 454219
• 分子式: C28H32N2O4S
• 平均质量: 492.62968
• 单一同位素质量: 492.20827851
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(Cc1cc(OCCO)ccc1)CC2
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC2(CC1)[C@@H](OC)[C@@H](c1c2cccc1)NC(=O)c1ccsc1
• InChI: InChI=1S/C28H32N2O4S/c1-33-26-25(29-27(32)21-9-16-35-19-21)23-7-2-3-8-24(23)28(26)10-12-30(13-11-28)18-20-5-4-6-22(17-20)34-15-14-31/h2-9,16-17,19,25-26,31H,10-15,18H2,1H3,(H,29,32)/t25-,26+/m1/s1
• InChIKey: ROPNCKYQCIERFP-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.710479
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73197967
• LogD (pH = 7.4): 2.4964755
• Log P: 3.5277016
• 摩尔折射率: 138.2077 cm^3
• 极化性: 53.316982 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -5.17
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7