(2R,3R)-3-[butyl(methyl)amino]-1'-(furan-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 417906
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCCC)C)O)CCN(Cc1cocc1)CC2
• Canonical SMILES: CCCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cocc1)C
• InChI: InChI=1S/C23H32N2O2/c1-3-4-12-24(2)21-19-7-5-6-8-20(19)23(22(21)26)10-13-25(14-11-23)16-18-9-15-27-17-18/h5-9,15,17,21-22,26H,3-4,10-14,16H2,1-2H3/t21-,22+/m1/s1
• InChIKey: ROEPLSOPWHJLCY-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[butyl(methyl)amino]-1'-(furan-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[butyl(methyl)amino]-1'-(furan-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[butyl(methyl)amino]-1'-(3-furylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5986168
• LogD (pH = 7.4): 0.49012348
• Log P: 3.5586584
• 摩尔折射率: 109.9372 cm^3
• 极化性: 42.866066 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.26
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6