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

• ChemBase编号: 368908
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(Cc1c(cc(n3nccc3)cc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)Cc1ccc(cc1C)n1cccn1)cccc2
• InChI: InChI=1S/C29H36N4O2/c1-20(2)28(34)31-26-24-8-5-6-9-25(24)29(27(26)35-4)12-16-32(17-13-29)19-22-10-11-23(18-21(22)3)33-15-7-14-30-33/h5-11,14-15,18,20,26-27H,12-13,16-17,19H2,1-4H3,(H,31,34)/t26-,27+/m1/s1
• InChIKey: UFHCEIOHUYOWEP-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7443941
• LogD (pH = 7.4): 3.5025136
• Log P: 4.5836205
• 摩尔折射率: 140.2802 cm^3
• 极化性: 54.684456 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.93
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4