N-[(2R,3R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide

• ChemBase编号: 415247
• 分子式: C26H25F3N2O2S
• 平均质量: 486.5491096
• 单一同位素质量: 486.15888371
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(Cc1c(c(ccc1F)F)F)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccsc2)c2c(C31CCN(CC3)Cc1c(F)ccc(c1F)F)cccc2
• InChI: InChI=1S/C26H25F3N2O2S/c1-33-24-23(30-25(32)16-8-13-34-15-16)17-4-2-3-5-19(17)26(24)9-11-31(12-10-26)14-18-20(27)6-7-21(28)22(18)29/h2-8,13,15,23-24H,9-12,14H2,1H3,(H,30,32)/t23-,24+/m1/s1
• InChIKey: ZLELPOASXZWUAJ-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(2,3,6-trifluorobenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.008563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2831905
• LogD (pH = 7.4): 4.0525403
• Log P: 4.8035808
• 摩尔折射率: 126.1014 cm^3
• 极化性: 47.409046 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: 4.72
• LOG S: -6.18
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4