N-({1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 726107
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(C1)Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C17H22ClN3O/c1-11-15-7-14(18)3-4-16(15)20-17(11)10-21-6-5-13(9-21)8-19-12(2)22/h3-4,7,13,20H,5-6,8-10H2,1-2H3,(H,19,22)
• InChIKey: YKYDVJQYYGZCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: N-({1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.918028
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.92119277
• LogD (pH = 7.4): 0.7685329
• Log P: 2.138485
• 摩尔折射率: 90.3545 cm^3
• 极化性: 35.894558 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.22
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4