N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 416087
• 分子式: C28H40N4O4
• 平均质量: 496.6416
• 单一同位素质量: 496.30495578
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC2(c3c([C@@H](NC(=O)C(C)C)[C@@H]2OCCOC)cccc3)CC1
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1cc(nn1C)C(C)C)cccc2
• InChI: InChI=1S/C28H40N4O4/c1-18(2)22-17-23(31(5)30-22)27(34)32-13-11-28(12-14-32)21-10-8-7-9-20(21)24(29-26(33)19(3)4)25(28)36-16-15-35-6/h7-10,17-19,24-25H,11-16H2,1-6H3,(H,29,33)/t24-,25+/m1/s1
• InChIKey: PDQQVJSVPINPFC-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-1'-(5-isopropyl-2-methylpyrazole-3-carbonyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-[(2R*,3R*)-1'-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.972375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.01668
• LogD (pH = 7.4): 3.0167522
• Log P: 3.0167542
• 摩尔折射率: 150.8237 cm^3
• 极化性: 53.698704 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -6.83
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5