[(3R,4R)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 563344
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(ncc(CN2C[C@H]([C@H](C2)CO)CN2CCCCC2)cn1)N1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C20H33N5O2/c26-16-19-15-24(14-18(19)13-23-4-2-1-3-5-23)12-17-10-21-20(22-11-17)25-6-8-27-9-7-25/h10-11,18-19,26H,1-9,12-16H2/t18-,19-/m1/s1
• InChIKey: JMUAKRQRVUOOMS-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.209734
• LogD (pH = 7.4): -2.1039386
• Log P: 0.46407366
• 摩尔折射率: 108.7269 cm^3
• 极化性: 41.321903 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: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -1.17
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6