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

• ChemBase编号: 828926
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1ncccc1C)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1ncccc1C
• InChI: InChI=1S/C21H27N3O/c1-15-6-5-11-23-18(15)14-24(2)19-16-7-3-4-8-17(16)21(20(19)25)9-12-22-13-10-21/h3-8,11,19-20,22,25H,9-10,12-14H2,1-2H3/t19-,20+/m1/s1
• InChIKey: ZGKGRSCABPIYDJ-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.029889
• LogD (pH = 7.4): -0.492126
• Log P: 2.0886867
• 摩尔折射率: 100.6176 cm^3
• 极化性: 39.512394 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: 1.63
• LOG S: -0.75
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3