(2R,3R)-3-{[(2-chloropyridin-3-yl)methyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 499640
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1c(nccc1)Cl)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1cccnc1Cl
• InChI: InChI=1S/C20H24ClN3O/c1-24(13-14-5-4-10-23-19(14)21)17-15-6-2-3-7-16(15)20(18(17)25)8-11-22-12-9-20/h2-7,10,17-18,22,25H,8-9,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: FEQALSIYDCZBSF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{[(2-chloropyridin-3-yl)methyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{[(2-chloropyridin-3-yl)methyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[[(2-chloro-3-pyridinyl)methyl](methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5224996
• LogD (pH = 7.4): -0.13684677
• Log P: 2.318015
• 摩尔折射率: 101.9647 cm^3
• 极化性: 39.65551 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.49
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3