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

• ChemBase编号: 738566
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCOCC1)O)CCN(C(=O)NCCC)CC2
• Canonical SMILES: CCCNC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c1-2-9-22-20(26)24-10-7-21(8-11-24)17-6-4-3-5-16(17)18(19(21)25)23-12-14-27-15-13-23/h3-6,18-19,25H,2,7-15H2,1H3,(H,22,26)/t18-,19+/m1/s1
• InChIKey: ZVNLSWMLWJJQGU-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.897412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6303647
• LogD (pH = 7.4): 0.9031567
• Log P: 1.1478953
• 摩尔折射率: 105.1293 cm^3
• 极化性: 40.943832 Å^3
• 极化表面积: 65.04 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: 1.43
• LOG S: -3.14
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3