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

• ChemBase编号: 436858
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1n[nH]c(c1)C(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1n[nH]c(c1)C(C)C)cccc2
• InChI: InChI=1S/C27H34N4O2S/c1-18(2)23-15-19(29-30-23)17-31-12-10-27(11-13-31)22-9-5-4-8-21(22)25(26(27)33-3)28-24(32)16-20-7-6-14-34-20/h4-9,14-15,18,25-26H,10-13,16-17H2,1-3H3,(H,28,32)(H,29,30)/t25-,26+/m1/s1
• InChIKey: KDSJIGBQISBRIL-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.942559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6399374
• LogD (pH = 7.4): 3.380472
• Log P: 3.960792
• 摩尔折射率: 136.5982 cm^3
• 极化性: 52.63619 Å^3

Provided by Chembridge

• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -6.09