N-[(2R,3R)-1'-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 334748
• 分子式: C30H38N4O2
• 平均质量: 486.64832
• 单一同位素质量: 486.29947648
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(Cc1c(c3c(ccc(c3)C)C)n[nH]c1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)Cc1c[nH]nc1c1cc(C)ccc1C)cccc2
• InChI: InChI=1S/C30H38N4O2/c1-19(2)29(35)32-27-23-8-6-7-9-25(23)30(28(27)36-5)12-14-34(15-13-30)18-22-17-31-33-26(22)24-16-20(3)10-11-21(24)4/h6-11,16-17,19,27-28H,12-15,18H2,1-5H3,(H,31,33)(H,32,35)/t27-,28+/m1/s1
• InChIKey: OAGICZUEKUDQCQ-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.359562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6642623
• LogD (pH = 7.4): 4.4376936
• Log P: 5.348483
• 摩尔折射率: 145.4113 cm^3
• 极化性: 57.144165 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.3
• LOG S: -6.12
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4