N-[(2R,3R)-1'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide

• ChemBase编号: 420691
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)Cc1cn(nc1C)CC)cccc2
• InChI: InChI=1S/C29H36N4O3/c1-5-33-19-21(20(2)31-33)18-32-16-14-29(15-17-32)24-12-8-6-10-22(24)26(27(29)36-4)30-28(34)23-11-7-9-13-25(23)35-3/h6-13,19,26-27H,5,14-18H2,1-4H3,(H,30,34)/t26-,27+/m1/s1
• InChIKey: IZQXEJIYIQVZQW-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.628097
• LogD (pH = 7.4): 2.3998604
• Log P: 3.3533998
• 摩尔折射率: 153.0531 cm^3
• 极化性: 54.36488 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.37
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4