(2R,3R)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 360315
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCC(CC1)Oc1cnccc1)O)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC(CC2)Oc2cccnc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H29N3O2/c27-22-21(19-5-1-2-6-20(19)23(22)9-12-24-13-10-23)26-14-7-17(8-15-26)28-18-4-3-11-25-16-18/h1-6,11,16-17,21-22,24,27H,7-10,12-15H2/t21-,22+/m1/s1
• InChIKey: IRSANVAQSLPRQB-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[4-(3-pyridinyloxy)-1-piperidinyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.915453
• LogD (pH = 7.4): -2.272998
• Log P: 1.4215314
• 摩尔折射率: 109.4702 cm^3
• 极化性: 43.207474 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.904704

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.41
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 3