(2R,3R)-2-hydroxy-3-(morpholin-4-yl)-N-phenyl-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase编号: 485041
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCOCC1)O)CCN(C(=O)Nc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCOCC1)Nc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c28-22-21(26-14-16-30-17-15-26)19-8-4-5-9-20(19)24(22)10-12-27(13-11-24)23(29)25-18-6-2-1-3-7-18/h1-9,21-22,28H,10-17H2,(H,25,29)/t21-,22+/m1/s1
• InChIKey: IODMSZMYGUHWEF-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.302468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5078736
• LogD (pH = 7.4): 2.0413945
• Log P: 2.2861335
• 摩尔折射率: 117.4151 cm^3
• 极化性: 44.99782 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.53
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 2