(2R,3R)-2-hydroxy-3-[4-(hydroxymethyl)piperidin-1-yl]-N-propyl-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase编号: 543986
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCC(CC1)CO)O)CCN(C(=O)NCCC)CC2
• Canonical SMILES: CCCNC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCC(CC1)CO
• InChI: InChI=1S/C23H35N3O3/c1-2-11-24-22(29)26-14-9-23(10-15-26)19-6-4-3-5-18(19)20(21(23)28)25-12-7-17(16-27)8-13-25/h3-6,17,20-21,27-28H,2,7-16H2,1H3,(H,24,29)/t20-,21+/m1/s1
• InChIKey: AGPUIFQJHMAHQM-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2-hydroxy-3-[4-(hydroxymethyl)piperidin-1-yl]-N-propyl-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC传统名: (2R,3R)-2-hydroxy-3-[4-(hydroxymethyl)piperidin-1-yl]-N-propyl-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• 别名: (2R*,3R*)-2-hydroxy-3-[4-(hydroxymethyl)-1-piperidinyl]-N-propyl-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.886227
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1504579
• LogD (pH = 7.4): -0.6709223
• Log P: 1.1450561
• 摩尔折射率: 114.5971 cm^3
• 极化性: 44.55196 Å^3
• 极化表面积: 76.04 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: 1.24
• LOG S: -3.18
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4