(2R,3R)-1'-[(5-ethylfuran-2-yl)methyl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 411825
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(Cc1oc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(o1)CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N1CCCC1
• InChI: InChI=1S/C24H32N2O2/c1-2-18-9-10-19(28-18)17-25-15-11-24(12-16-25)21-8-4-3-7-20(21)22(23(24)27)26-13-5-6-14-26/h3-4,7-10,22-23,27H,2,5-6,11-17H2,1H3/t22-,23+/m1/s1
• InChIKey: JROOVONGORYOMV-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-[(5-ethylfuran-2-yl)methyl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-[(5-ethylfuran-2-yl)methyl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[(5-ethyl-2-furyl)methyl]-3-(1-pyrrolidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7809074
• LogD (pH = 7.4): 0.19249971
• Log P: 3.2826416
• 摩尔折射率: 113.1558 cm^3
• 极化性: 43.899334 Å^3
• 极化表面积: 39.85 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: 1
• Log P: 3.84
• LOG S: -4.25
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4