3-[(2R,3R)-2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile

• ChemBase编号: 548720
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCO)C)O)CCN(c1c(C#N)nccn1)CC2
• Canonical SMILES: OCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1nccnc1C#N)C
• InChI: InChI=1S/C21H25N5O2/c1-25(12-13-27)18-15-4-2-3-5-16(15)21(19(18)28)6-10-26(11-7-21)20-17(14-22)23-8-9-24-20/h2-5,8-9,18-19,27-28H,6-7,10-13H2,1H3/t18-,19+/m1/s1
• InChIKey: FUOLOTKJUWRFOJ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R)-2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[(2R,3R)-2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile
• 别名: 3-{(2R*,3R*)-2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl}-2-pyrazinecarbonitrile

理论计算性质

JChem

• Acid pKa: 13.896101
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0236266
• LogD (pH = 7.4): -0.3065677
• Log P: 0.97211796
• 摩尔折射率: 107.0777 cm^3
• 极化性: 40.75395 Å^3
• 极化表面积: 96.51 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: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.09
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 4