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

• ChemBase编号: 375460
• 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)CN2CCOCC2)cn1)N1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C20H33N5O2/c26-16-19-15-24(14-18(19)13-23-6-8-27-9-7-23)12-17-10-21-20(22-11-17)25-4-2-1-3-5-25/h10-11,18-19,26H,1-9,12-16H2/t18-,19-/m1/s1
• InChIKey: URIPVMPVXDPYPG-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.062366
• LogD (pH = 7.4): -0.693899
• Log P: 0.46407366
• 摩尔折射率: 108.7269 cm^3
• 极化性: 41.322006 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: 0.17
• LOG S: -1.08
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6