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

• ChemBase编号: 435568
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC1CCN(CC1)CCO)C)O)CCNCC2
• Canonical SMILES: OCCN1CCC(CC1)CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C22H35N3O2/c1-24(16-17-6-12-25(13-7-17)14-15-26)20-18-4-2-3-5-19(18)22(21(20)27)8-10-23-11-9-22/h2-5,17,20-21,23,26-27H,6-16H2,1H3/t20-,21+/m1/s1
• InChIKey: JSMWKHSLCJFQQZ-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.896941
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -9.057275
• LogD (pH = 7.4): -5.4674025
• Log P: 0.7842975
• 摩尔折射率: 110.2043 cm^3
• 极化性: 43.348083 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.94
• LOG S: -1.72
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5