N-[(2R,3R)-1'-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide

• ChemBase编号: 327343
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC2(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]2OC)cccc3)CC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)c1cc(nn1C)C)cccc2
• InChI: InChI=1S/C28H32N4O4/c1-18-17-22(31(2)30-18)27(34)32-15-13-28(14-16-32)21-11-7-5-9-19(21)24(25(28)36-4)29-26(33)20-10-6-8-12-23(20)35-3/h5-12,17,24-25H,13-16H2,1-4H3,(H,29,33)/t24-,25+/m1/s1
• InChIKey: NQQVAAGRKFLOKM-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• IUPAC传统名: N-[(2R,3R)-1'-(2,5-dimethylpyrazole-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• 别名: N-{(2R*,3R*)-1'-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.1784315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2730682
• LogD (pH = 7.4): 2.2731872
• Log P: 2.2731886
• 摩尔折射率: 148.5111 cm^3
• 极化性: 52.01271 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -6.47
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3