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

• ChemBase编号: 411612
• 分子式: C26H29N3O4S
• 平均质量: 479.59116
• 单一同位素质量: 479.18787742
• SMILES: c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5occc5)[C@@H]3OCC)cccc4)CC2)c(nc(s1)C)C
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)C(=O)c1sc(nc1C)C)cccc2
• InChI: InChI=1S/C26H29N3O4S/c1-4-32-23-21(28-24(30)20-10-7-15-33-20)18-8-5-6-9-19(18)26(23)11-13-29(14-12-26)25(31)22-16(2)27-17(3)34-22/h5-10,15,21,23H,4,11-14H2,1-3H3,(H,28,30)/t21-,23+/m1/s1
• InChIKey: DAUGWXUAYDRKKE-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.818277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4142604
• LogD (pH = 7.4): 2.4143345
• Log P: 2.4143503
• 摩尔折射率: 129.8397 cm^3
• 极化性: 49.21653 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -6.79
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3