(2R,3R)-1'-[(2,6-dimethoxyphenyl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 743440
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(Cc1c(OC)cccc1OC)CC2
• Canonical SMILES: COc1cccc(c1CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)OC)OC
• InChI: InChI=1S/C23H29NO4/c1-26-19-9-6-10-20(27-2)17(19)15-24-13-11-23(12-14-24)18-8-5-4-7-16(18)21(28-3)22(23)25/h4-10,21-22,25H,11-15H2,1-3H3/t21-,22+/m1/s1
• InChIKey: LTMKETUINLUHPT-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-[(2,6-dimethoxyphenyl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-[(2,6-dimethoxyphenyl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(2,6-dimethoxybenzyl)-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.515027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23047847
• LogD (pH = 7.4): 1.996378
• Log P: 2.713551
• 摩尔折射率: 109.501 cm^3
• 极化性: 42.821568 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.78
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5