N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 748206
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCC)NC(=O)Cn1nccc1C
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)Cn2nccc2C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-3-27-20-19(24-18(26)14-25-15(2)8-11-23-25)16-6-4-5-7-17(16)21(20)9-12-22-13-10-21/h4-8,11,19-20,22H,3,9-10,12-14H2,1-2H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: JHQURBYOSQLHJD-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(5-methylpyrazol-1-yl)acetamide
• 别名: N-[(2R*,3R*)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.896937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9273357
• LogD (pH = 7.4): -1.2269177
• Log P: 1.2921416
• 摩尔折射率: 116.0692 cm^3
• 极化性: 40.71175 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.09
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5