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

• ChemBase编号: 677345
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(CC2)CC1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)C
• InChI: InChI=1S/C22H35N3O/c1-16(2)25-11-7-17(8-12-25)15-24-13-9-22(10-14-24)19-6-4-3-5-18(19)20(23)21(22)26/h3-6,16-17,20-21,26H,7-15,23H2,1-2H3/t20-,21+/m1/s1
• InChIKey: DYCLOPXCDUSSSK-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.6922946
• LogD (pH = 7.4): -3.9402797
• Log P: 1.8152021
• 摩尔折射率: 108.3048 cm^3
• 极化性: 42.750427 Å^3
• 极化表面积: 52.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.57
• 极化表面积: 52.73 Å^2
• 可自由旋转的化学键: 3