[(3R,4R)-1-(2-aminopyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 822503
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCOCC2)ccnc1N
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1ccnc(n1)N
• InChI: InChI=1S/C14H23N5O2/c15-14-16-2-1-13(17-14)19-8-11(12(9-19)10-20)7-18-3-5-21-6-4-18/h1-2,11-12,20H,3-10H2,(H2,15,16,17)/t11-,12-/m1/s1
• InChIKey: KRQVXIUWXSMLJF-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-aminopyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-aminopyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-aminopyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.400939
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4930332
• LogD (pH = 7.4): -1.0068738
• Log P: -0.5621577
• 摩尔折射率: 83.0561 cm^3
• 极化性: 30.640932 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.31
• LOG S: 0.53
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4