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

• ChemBase编号: 420510
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)CC)OCc2cnccc2)CC1
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C28H33N5O3/c1-4-24(34)30-25-21-9-5-6-10-22(21)28(26(25)36-18-20-8-7-13-29-17-20)11-14-33(15-12-28)27(35)23-16-19(2)32(3)31-23/h5-10,13,16-17,25-26H,4,11-12,14-15,18H2,1-3H3,(H,30,34)/t25-,26+/m1/s1
• InChIKey: MCARXZPADAZPKK-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.892507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.257911
• LogD (pH = 7.4): 2.3172357
• Log P: 2.3180623
• 摩尔折射率: 148.7687 cm^3
• 极化性: 52.48813 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -6.41
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5