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

• ChemBase编号: 523454
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCOCC1)O)CCN(c1nccnc1C)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCOCC2)c2c(C31CCN(CC3)c1nccnc1C)cccc2
• InChI: InChI=1S/C22H28N4O2/c1-16-21(24-9-8-23-16)26-10-6-22(7-11-26)18-5-3-2-4-17(18)19(20(22)27)25-12-14-28-15-13-25/h2-5,8-9,19-20,27H,6-7,10-15H2,1H3/t19-,20+/m1/s1
• InChIKey: QVDJTXJYZYOQIK-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904341
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47635782
• LogD (pH = 7.4): 1.0742474
• Log P: 1.3331432
• 摩尔折射率: 109.1018 cm^3
• 极化性: 41.85869 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.7
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2