[(3R,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 536079
• 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(N(C)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H32N4O/c1-21(2)19-7-6-16(10-20-19)11-23-13-17(18(14-23)15-24)12-22-8-4-3-5-9-22/h6-7,10,17-18,24H,3-5,8-9,11-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: XWFILBLRQYMILA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8412013
• LogD (pH = 7.4): -1.4363049
• Log P: 1.3040836
• 摩尔折射率: 101.1987 cm^3
• 极化性: 38.567303 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.61
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6