N-[(3S,4R)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 472077
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C19H26ClN3O/c1-4-5-14-9-23(11-19(14)21-13(3)24)10-18-12(2)16-8-15(20)6-7-17(16)22-18/h6-8,14,19,22H,4-5,9-11H2,1-3H3,(H,21,24)/t14-,19-/m1/s1
• InChIKey: ABARLMPOWYIPNV-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.547036
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.48490736
• LogD (pH = 7.4): 2.2296076
• Log P: 3.3893974
• 摩尔折射率: 98.9893 cm^3
• 极化性: 39.582195 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.61
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5