[(3R,4R)-1-{[3-(2-aminoethyl)phenyl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 425915
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C20H33N3O/c21-8-7-17-5-4-6-18(11-17)12-23-14-19(20(15-23)16-24)13-22-9-2-1-3-10-22/h4-6,11,19-20,24H,1-3,7-10,12-16,21H2/t19-,20-/m1/s1
• InChIKey: OEXHRWAQEOKCCV-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[3-(2-aminoethyl)phenyl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[3-(2-aminoethyl)phenyl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[3-(2-aminoethyl)benzyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.3898406
• LogD (pH = 7.4): -4.1426315
• Log P: 1.2336842
• 摩尔折射率: 101.8419 cm^3
• 极化性: 39.800095 Å^3
• 极化表面积: 52.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.64
• 极化表面积: 52.73 Å^2
• 可自由旋转的化学键: 7