N-[(2R,3R)-1'-(5-acetylthiophene-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide

• ChemBase编号: 334535
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5ccncc5)[C@@H]3OC)cccc4)CC2)cc(sc1)C(=O)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)c1csc(c1)C(=O)C)cccc2
• InChI: InChI=1S/C27H27N3O4S/c1-17(31)22-15-19(16-35-22)26(33)30-13-9-27(10-14-30)21-6-4-3-5-20(21)23(24(27)34-2)29-25(32)18-7-11-28-12-8-18/h3-8,11-12,15-16,23-24H,9-10,13-14H2,1-2H3,(H,29,32)/t23-,24+/m1/s1
• InChIKey: DLRARTPBGUDRBC-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(5-acetylthiophene-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(5-acetylthiophene-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• 别名: N-{(2R*,3R*)-1'-[(5-acetyl-3-thienyl)carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.446903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2014606
• LogD (pH = 7.4): 2.2044466
• Log P: 2.204485
• 摩尔折射率: 133.8113 cm^3
• 极化性: 50.690666 Å^3
• 极化表面积: 88.6 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: 1.83
• LOG S: -5.76
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4