(4S)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 458119
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)cc2c(cc1OC)CCC2
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cc2CCCc2cc1OC
• InChI: InChI=1S/C20H29NO4/c1-19(2)12-21(9-8-20(19,23)13-24-3)18(22)16-10-14-6-5-7-15(14)11-17(16)25-4/h10-11,23H,5-9,12-13H2,1-4H3/t20-/m1/s1
• InChIKey: WZZZKVAMQSEWGA-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2877803
• LogD (pH = 7.4): 2.28778
• Log P: 2.2877805
• 摩尔折射率: 97.6909 cm^3
• 极化性: 37.486168 Å^3
• 极化表面积: 59.0 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: 2.4
• LOG S: -3.78
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4