(3S,4S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 524150
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)CC1=Cc2c(OC1)ccc(c2)OC)O
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H30N4O3/c1-30-20-5-6-23-19(13-20)12-18(17-31-23)14-26-15-21(22(29)16-26)27-8-10-28(11-9-27)24-4-2-3-7-25-24/h2-7,12-13,21-22,29H,8-11,14-17H2,1H3/t21-,22-/m0/s1
• InChIKey: CGOSLTQUPQDPHP-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184818
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8460903
• LogD (pH = 7.4): 1.2585299
• Log P: 2.0819595
• 摩尔折射率: 122.0291 cm^3
• 极化性: 46.774017 Å^3
• 极化表面积: 61.3 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: 1.83
• LOG S: -2.7
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 4