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

• ChemBase编号: 554385
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C12(c3c([C@H]([C@@H]1O)NCc1cc(N(C)C)ccc1)cccc3)CCNCC2
• Canonical SMILES: CN(c1cccc(c1)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C22H29N3O/c1-25(2)17-7-5-6-16(14-17)15-24-20-18-8-3-4-9-19(18)22(21(20)26)10-12-23-13-11-22/h3-9,14,20-21,23-24,26H,10-13,15H2,1-2H3/t20-,21+/m1/s1
• InChIKey: UWSMCEOEHQQACD-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911643
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7304385
• LogD (pH = 7.4): -1.1760898
• Log P: 2.4364617
• 摩尔折射率: 107.3894 cm^3
• 极化性: 41.638123 Å^3
• 极化表面积: 47.53 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: 3
• 质子供体: 3
• Log P: 2.86
• LOG S: -3.2
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 4