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

• ChemBase编号: 344184
• 分子式: C26H26ClN3O3S
• 平均质量: 496.02094
• 单一同位素质量: 495.13834039
• SMILES: c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5cnccc5)[C@@H]3OCC)cccc4)CC2)c(ccs1)Cl
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)c1sccc1Cl)cccc2
• InChI: InChI=1S/C26H26ClN3O3S/c1-2-33-23-21(29-24(31)17-6-5-12-28-16-17)18-7-3-4-8-19(18)26(23)10-13-30(14-11-26)25(32)22-20(27)9-15-34-22/h3-9,12,15-16,21,23H,2,10-11,13-14H2,1H3,(H,29,31)/t21-,23+/m1/s1
• InChIKey: MFKOKWXIDDAZLJ-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.949669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6026378
• LogD (pH = 7.4): 3.607625
• Log P: 3.60769
• 摩尔折射率: 132.9619 cm^3
• 极化性: 50.68949 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: 3.47
• LOG S: -6.7
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3