[(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 781873
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H26N4O/c22-11-15-10-21(9-14(15)8-20-5-1-2-6-20)17-7-16(13-3-4-13)18-12-19-17/h7,12-15,22H,1-6,8-11H2/t14-,15-/m1/s1
• InChIKey: FGRAXZGWWYRPGT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(6-cyclopropyl-4-pyrimidinyl)-4-(1-pyrrolidinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5227535
• LogD (pH = 7.4): -0.9294667
• Log P: 1.1234466
• 摩尔折射率: 88.8669 cm^3
• 极化性: 33.494823 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.01
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5