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

• ChemBase编号: 313455
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC2(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]2OC)cccc3)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OC)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C28H33N5O3/c1-4-9-19-18-23(32(2)31-19)27(35)33-16-13-28(14-17-33)21-11-6-5-10-20(21)24(25(28)36-3)30-26(34)22-12-7-8-15-29-22/h5-8,10-12,15,18,24-25H,4,9,13-14,16-17H2,1-3H3,(H,30,34)/t24-,25+/m1/s1
• InChIKey: MUTVKDCOPHGQFP-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(2-methyl-5-propylpyrazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.321343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7440362
• LogD (pH = 7.4): 2.7441363
• Log P: 2.7441423
• 摩尔折射率: 148.7469 cm^3
• 极化性: 52.280334 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -7.07
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3