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

• ChemBase编号: 566245
• 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)N1CCOCC1)O)CCN(CC2)Cc1ncccc1
• Canonical SMILES: O[C@H]1[C@H](N2CCOCC2)c2c(C31CCN(CC3)Cc1ccccn1)cccc2
• InChI: InChI=1S/C23H29N3O2/c27-22-21(26-13-15-28-16-14-26)19-6-1-2-7-20(19)23(22)8-11-25(12-9-23)17-18-5-3-4-10-24-18/h1-7,10,21-22,27H,8-9,11-17H2/t21-,22+/m1/s1
• InChIKey: XYAQLGXYPGWRPO-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.887328
• LogD (pH = 7.4): 1.1157813
• Log P: 1.7398127
• 摩尔折射率: 109.9456 cm^3
• 极化性: 43.219296 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -0.87
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3