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

• ChemBase编号: 580337
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC1(CO)CCC1)C)O)CCNCC2
• Canonical SMILES: OCC1(CCC1)CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C20H30N2O2/c1-22(13-19(14-23)7-4-8-19)17-15-5-2-3-6-16(15)20(18(17)24)9-11-21-12-10-20/h2-3,5-6,17-18,21,23-24H,4,7-14H2,1H3/t17-,18+/m1/s1
• InChIKey: KPZFLKURLVJVGY-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.876537
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.1043663
• LogD (pH = 7.4): -2.5946443
• Log P: 1.3093683
• 摩尔折射率: 96.3587 cm^3
• 极化性: 38.135185 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 3
• Log P: 1.75
• LOG S: -2.1
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4