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

• ChemBase编号: 339942
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCSCC1)O)CCN(c1ncccn1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCSCC2)c2c(C31CCN(CC3)c1ncccn1)cccc2
• InChI: InChI=1S/C21H26N4OS/c26-19-18(24-12-14-27-15-13-24)16-4-1-2-5-17(16)21(19)6-10-25(11-7-21)20-22-8-3-9-23-20/h1-5,8-9,18-19,26H,6-7,10-15H2/t18-,19+/m1/s1
• InChIKey: OFNDVXSBWMWUDE-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(pyrimidin-2-yl)-3-(thiomorpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(pyrimidin-2-yl)-3-(thiomorpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(2-pyrimidinyl)-3-(4-thiomorpholinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5333977
• LogD (pH = 7.4): 1.2124825
• Log P: 2.3775952
• 摩尔折射率: 111.4065 cm^3
• 极化性: 42.46656 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.92
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2