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

• ChemBase编号: 372189
• 分子式: C28H40N4O4
• 平均质量: 496.6416
• 单一同位素质量: 496.30495578
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC2(c3c([C@@H](NC(=O)C(C)C)[C@@H]2OCCOC)cccc3)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OCCOC)NC(=O)C(C)C)C
• InChI: InChI=1S/C28H40N4O4/c1-6-9-20-18-23(31(4)30-20)27(34)32-14-12-28(13-15-32)22-11-8-7-10-21(22)24(29-26(33)19(2)3)25(28)36-17-16-35-5/h7-8,10-11,18-19,24-25H,6,9,12-17H2,1-5H3,(H,29,33)/t24-,25+/m1/s1
• InChIKey: IKNZSXWYCRWFQD-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.918247
• LogD (pH = 7.4): 2.9183345
• Log P: 2.9183366
• 摩尔折射率: 150.8502 cm^3
• 极化性: 53.699005 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -6.74
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5