N-[(2R,3R)-1'-(dimethyl-1,3-thiazole-5-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase编号: 430147
• 分子式: C28H31N3O3S
• 平均质量: 489.62904
• 单一同位素质量: 489.20861287
• SMILES: c1(C(=O)N2CCC3(c4c([C@H]([C@@H]3OC)NC(=O)Cc3ccccc3)cccc4)CC2)c(nc(s1)C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)c1sc(nc1C)C)cccc2
• InChI: InChI=1S/C28H31N3O3S/c1-18-25(35-19(2)29-18)27(33)31-15-13-28(14-16-31)22-12-8-7-11-21(22)24(26(28)34-3)30-23(32)17-20-9-5-4-6-10-20/h4-12,24,26H,13-17H2,1-3H3,(H,30,32)/t24-,26+/m1/s1
• InChIKey: SWCGWZQHSJKZOT-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(dimethyl-1,3-thiazole-5-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC传统名: N-[(2R,3R)-1'-(dimethyl-1,3-thiazole-5-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• 别名: N-{(2R*,3R*)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.797295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9773715
• LogD (pH = 7.4): 2.9774585
• Log P: 2.977461
• 摩尔折射率: 136.7516 cm^3
• 极化性: 52.51564 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -6.8
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4