(2R,3R)-1'-(1-benzofuran-5-ylmethyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 774665
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(Cc1cc3c(occ3)cc1)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccc2c(c1)cco2)C
• InChI: InChI=1S/C24H28N2O2/c1-25(2)22-19-5-3-4-6-20(19)24(23(22)27)10-12-26(13-11-24)16-17-7-8-21-18(15-17)9-14-28-21/h3-9,14-15,22-23,27H,10-13,16H2,1-2H3/t22-,23+/m1/s1
• InChIKey: YSECVTGBPVNGQF-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(1-benzofuran-5-ylmethyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(1-benzofuran-5-ylmethyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(1-benzofuran-5-ylmethyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6429439
• LogD (pH = 7.4): 0.71220654
• Log P: 3.253637
• 摩尔折射率: 112.3913 cm^3
• 极化性: 44.895367 Å^3
• 极化表面积: 39.85 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: 1
• Log P: 3.76
• LOG S: -4.15
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 3