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

• ChemBase编号: 455641
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1cnc(nc1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C19H32N4O/c1-15(2)19-20-8-16(9-21-19)10-23-12-17(18(13-23)14-24)11-22-6-4-3-5-7-22/h8-9,15,17-18,24H,3-7,10-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: XNVPYANSACANKQ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2-isopropylpyrimidin-5-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2-isopropylpyrimidin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1938474
• LogD (pH = 7.4): -0.9774566
• Log P: 1.5748137
• 摩尔折射率: 99.1036 cm^3
• 极化性: 38.298744 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.11
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6