(3S,4S)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 750628
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(c2nc(nc(c2)C2CCNCC2)C)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-13-20-15(14-4-6-19-7-5-14)10-18(21-13)23-11-16(17(24)12-23)22-8-2-3-9-22/h10,14,16-17,19,24H,2-9,11-12H2,1H3/t16-,17-/m0/s1
• InChIKey: YHWIYQIZNYAYPS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.168227
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.150093
• LogD (pH = 7.4): -2.519566
• Log P: 1.2323506
• 摩尔折射率: 96.3357 cm^3
• 极化性: 36.78678 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.15
• LOG S: -0.48
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3