[(3R,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 852960
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(Cc2c(nccc2)N)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cccnc1N
• InChI: InChI=1S/C17H28N4O/c18-17-14(5-4-6-19-17)9-21-11-15(16(12-21)13-22)10-20-7-2-1-3-8-20/h4-6,15-16,22H,1-3,7-13H2,(H2,18,19)/t15-,16-/m1/s1
• InChIKey: YPQHILSKDMPSJR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2-aminopyridin-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: 2
• LogD (pH = 5.5): -4.6714096
• LogD (pH = 7.4): -2.3026977
• Log P: 0.36711374
• 摩尔折射率: 91.4705 cm^3
• 极化性: 34.881687 Å^3
• 极化表面积: 65.62 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: 2
• Log P: 0.37
• LOG S: -0.73
• 极化表面积: 65.62 Å^2
• 可自由旋转的化学键: 5