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

• ChemBase编号: 364110
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(Cc1n(ccn1)CC)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)Cc1nccn1CC)cccc2
• InChI: InChI=1S/C24H34N4O2/c1-5-28-15-12-25-20(28)16-27-13-10-24(11-14-27)19-9-7-6-8-18(19)21(22(24)30-4)26-23(29)17(2)3/h6-9,12,15,17,21-22H,5,10-11,13-14,16H2,1-4H3,(H,26,29)/t21-,22+/m1/s1
• InChIKey: KGSPJXPJVMGWNJ-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.165811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39689335
• LogD (pH = 7.4): 2.1032143
• Log P: 2.519561
• 摩尔折射率: 118.8044 cm^3
• 极化性: 46.24001 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.43
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3