(3S,4S)-1-[(2-propylpyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 472933
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1cnc(nc1)CCC)O
• Canonical SMILES: CCCc1ncc(cn1)CN1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccccn1)O
• InChI: InChI=1S/C21H30N6O/c1-2-5-20-23-12-17(13-24-20)14-25-15-18(19(28)16-25)26-8-10-27(11-9-26)21-6-3-4-7-22-21/h3-4,6-7,12-13,18-19,28H,2,5,8-11,14-16H2,1H3/t18-,19-/m0/s1
• InChIKey: JZSLTKZPAFHADE-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-propylpyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-propylpyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2-propyl-5-pyrimidinyl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184793
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.58632606
• LogD (pH = 7.4): 1.470871
• Log P: 2.0289445
• 摩尔折射率: 111.5053 cm^3
• 极化性: 42.607754 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.73
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4