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

• ChemBase编号: 386786
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)Cn1c(ncc1)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cn2ccnc2C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-14-22-11-12-24(14)13-17(25)23-18-15-5-3-4-6-16(15)20(19(18)26-2)7-9-21-10-8-20/h3-6,11-12,18-19,21H,7-10,13H2,1-2H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: MYFARJHNDHCJHI-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.934906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6863084
• LogD (pH = 7.4): -2.2012863
• Log P: 0.53618306
• 摩尔折射率: 99.5597 cm^3
• 极化性: 38.877926 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.89
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4