(3S,4S)-1-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 420150
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: n1c(nc(cc1N1CCC(N2C[C@@H]([C@H](C2)O)OC(C)C)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C20H35N5O2/c1-6-15-11-19(22-20(21-15)23(4)5)24-9-7-16(8-10-24)25-12-17(26)18(13-25)27-14(2)3/h11,14,16-18,26H,6-10,12-13H2,1-5H3/t17-,18-/m0/s1
• InChIKey: WHDWXKNUJUUIDD-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-4-isopropoxypyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.790371
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.418168
• LogD (pH = 7.4): 0.5604419
• Log P: 2.3820934
• 摩尔折射率: 110.3831 cm^3
• 极化性: 41.585537 Å^3
• 极化表面积: 64.96 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.1
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6