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

• ChemBase编号: 790487
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)c1ncsc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)c1cscn1)cccc2
• InChI: InChI=1S/C25H26N4O3S/c1-2-32-22-21(28-23(30)17-6-5-11-26-14-17)18-7-3-4-8-19(18)25(22)9-12-29(13-10-25)24(31)20-15-33-16-27-20/h3-8,11,14-16,21-22H,2,9-10,12-13H2,1H3,(H,28,30)/t21-,22+/m1/s1
• InChIKey: KEXFSLHFWIPLBZ-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-(1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-(1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-[(2R*,3R*)-2-ethoxy-1'-(1,3-thiazol-4-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.087958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1303544
• LogD (pH = 7.4): 2.1353424
• Log P: 2.1354072
• 摩尔折射率: 126.1036 cm^3
• 极化性: 47.905685 Å^3
• 极化表面积: 84.42 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: 1.66
• LOG S: -5.63
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 3