(2R,3R)-1'-(1H-imidazol-4-ylmethyl)-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 495120
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCOCC1)O)CCN(Cc1nc[nH]c1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCOCC2)c2c(C31CCN(CC3)Cc1c[nH]cn1)cccc2
• InChI: InChI=1S/C21H28N4O2/c26-20-19(25-9-11-27-12-10-25)17-3-1-2-4-18(17)21(20)5-7-24(8-6-21)14-16-13-22-15-23-16/h1-4,13,15,19-20,26H,5-12,14H2,(H,22,23)/t19-,20+/m1/s1
• InChIKey: LIGIJUOYDUDHNP-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(1H-imidazol-4-ylmethyl)-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(1H-imidazol-4-ylmethyl)-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(1H-imidazol-4-ylmethyl)-3-(4-morpholinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 12.866865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6117609
• LogD (pH = 7.4): 0.23658787
• Log P: 0.8390151
• 摩尔折射率: 105.0573 cm^3
• 极化性: 40.925915 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.51
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 3