2-methoxy-6-{[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}phenol

• ChemBase编号: 487006
• 分子式: C24H30N2O5S
• 平均质量: 458.5704
• 单一同位素质量: 458.18754307
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(c(OC)ccc1)O
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N1CCOCC1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C24H30N2O5S/c1-29-18-6-8-19(9-7-18)32-20-14-21(24(28)25-10-12-31-13-11-25)26(16-20)15-17-4-3-5-22(30-2)23(17)27/h3-9,20-21,27H,10-16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: UAZODTRSVAHZHM-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-6-{[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}phenol
• 别名: 2-methoxy-6-{[(2S,4R)-4-[(4-methoxyphenyl)thio]-2-(4-morpholinylcarbonyl)-1-pyrrolidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.269247
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.052413374
• LogD (pH = 7.4): 1.7051271
• Log P: 2.2118099
• 摩尔折射率: 125.6179 cm^3
• 极化性: 48.998318 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -2.52
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 5