(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 360284
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: [C@@H]1(N2CCN(c3c(OC)cccc3)CC2)[C@H](CN(C1)Cc1cc2c(OCCO2)cc1)O
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H31N3O4/c1-29-22-5-3-2-4-19(22)26-8-10-27(11-9-26)20-16-25(17-21(20)28)15-18-6-7-23-24(14-18)31-13-12-30-23/h2-7,14,20-21,28H,8-13,15-17H2,1H3/t20-,21-/m0/s1
• InChIKey: LTALTUKJZFZFOI-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184803
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3389645
• LogD (pH = 7.4): 1.447261
• Log P: 2.2848954
• 摩尔折射率: 120.2527 cm^3
• 极化性: 46.675472 Å^3
• 极化表面积: 57.64 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: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.65
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 4