N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 637532
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)OC)n(cnc1)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cncn2C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-23-12-21-11-15(23)18(24)22-16-13-5-3-4-6-14(13)19(17(16)25-2)7-9-20-10-8-19/h3-6,11-12,16-17,20H,7-10H2,1-2H3,(H,22,24)/t16-,17+/m1/s1
• InChIKey: FUFIIQWACYTBIH-SJORKVTESA-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]-1-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-methylimidazole-4-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.294846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8195264
• LogD (pH = 7.4): -2.0081742
• Log P: 0.51271904
• 摩尔折射率: 96.1681 cm^3
• 极化性: 36.82645 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.57
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3