(2R,3R)-3-[(2-hydroxyethyl)(methyl)amino]-1'-(pyrazin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 426799
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCO)C)O)CCN(c1nccnc1)CC2
• Canonical SMILES: OCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1cnccn1)C
• InChI: InChI=1S/C20H26N4O2/c1-23(12-13-25)18-15-4-2-3-5-16(15)20(19(18)26)6-10-24(11-7-20)17-14-21-8-9-22-17/h2-5,8-9,14,18-19,25-26H,6-7,10-13H2,1H3/t18-,19+/m1/s1
• InChIKey: PXOZZASUDRXRFZ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.896101
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2656865
• LogD (pH = 7.4): -0.5485157
• Log P: 0.73017144
• 摩尔折射率: 101.7281 cm^3
• 极化性: 38.90771 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -1.89
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4