(3S,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 334256
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(N2C[C@H](N3CCN(CC3)C)[C@H](C2)O)nc(cc(n1)C)C1CCC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C18H29N5O/c1-13-10-15(14-4-3-5-14)20-18(19-13)23-11-16(17(24)12-23)22-8-6-21(2)7-9-22/h10,14,16-17,24H,3-9,11-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: GMWDAYOSXRYKOL-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.1651945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9464465
• LogD (pH = 7.4): 0.8145447
• Log P: 1.4473418
• 摩尔折射率: 96.013 cm^3
• 极化性: 36.78978 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 0.93
• LOG S: -1.4
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3