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

• ChemBase编号: 644241
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C12(c3c([C@H]([C@@H]1O)NCC1(COC)CCCC1)cccc3)CCNCC2
• Canonical SMILES: COCC1(CCCC1)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H32N2O2/c1-25-15-20(8-4-5-9-20)14-23-18-16-6-2-3-7-17(16)21(19(18)24)10-12-22-13-11-21/h2-3,6-7,18-19,22-24H,4-5,8-15H2,1H3/t18-,19+/m1/s1
• InChIKey: BCWUSEVUSZEUDY-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.912353
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.352196
• LogD (pH = 7.4): -2.3101287
• Log P: 2.0140154
• 摩尔折射率: 100.4162 cm^3
• 极化性: 40.052944 Å^3
• 极化表面积: 53.52 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: 4
• 质子供体: 3
• Log P: 2.21
• LOG S: -2.59
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5