[(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-chloropyridine-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 405942
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: N1(C(=O)c2cc(Cl)cnc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cncc(c1)Cl
• InChI: InChI=1S/C18H26ClN3O2/c19-17-7-14(8-20-9-17)18(24)22-11-15(16(12-22)13-23)10-21-5-3-1-2-4-6-21/h7-9,15-16,23H,1-6,10-13H2/t15-,16-/m1/s1
• InChIKey: WQIWBKWCGVIRJY-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-chloropyridine-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-chloropyridine-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(5-chloro-3-pyridinyl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.421111
• LogD (pH = 7.4): -1.3016403
• Log P: 1.0067911
• 摩尔折射率: 96.1915 cm^3
• 极化性: 36.955315 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.71
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4