N-[(2R,3R)-1'-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 346912
• 分子式: C27H40N4O2
• 平均质量: 452.6321
• 单一同位素质量: 452.31512654
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCC2(c3c([C@H]([C@@H]2OCC)NC(=O)CC)cccc3)CC1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1c(C)nn(c1C)C(C)C)cccc2
• InChI: InChI=1S/C27H40N4O2/c1-7-24(32)28-25-21-11-9-10-12-23(21)27(26(25)33-8-2)13-15-30(16-14-27)17-22-19(5)29-31(18(3)4)20(22)6/h9-12,18,25-26H,7-8,13-17H2,1-6H3,(H,28,32)/t25-,26+/m1/s1
• InChIKey: CQTYAUSVVRRYIN-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.164171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64212143
• LogD (pH = 7.4): 2.4166386
• Log P: 3.3303769
• 摩尔折射率: 144.8634 cm^3
• 极化性: 51.600323 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.49
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3