1'-{[(1s,4s)-4-aminocyclohexyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 840923
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: C12(c3c(CC1O)cccc3)CCN(CC2)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C20H30N2O/c21-17-7-5-15(6-8-17)14-22-11-9-20(10-12-22)18-4-2-1-3-16(18)13-19(20)23/h1-4,15,17,19,23H,5-14,21H2/t15-,17+,19?
• InChIKey: AKCAVXFYWLJJOW-BZJISCPMSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[(1s,4s)-4-aminocyclohexyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-{[(1s,4s)-4-aminocyclohexyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(cis-4-aminocyclohexyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.476772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.2866015
• LogD (pH = 7.4): -3.0891705
• Log P: 2.200973
• 摩尔折射率: 95.0753 cm^3
• 极化性: 37.460327 Å^3
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -2.33
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 2