N-[4-oxo-4-(pyrrolidin-1-yl)butyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase编号: 221234
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)N1CCCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)NCCCC(=O)N1CCCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(23-11-3-4-12-23)8-5-10-21-20(26)24-13-9-16-15-6-1-2-7-17(15)22-18(16)14-24/h1-2,6-7,22H,3-5,8-14H2,(H,21,26)
• InChIKey: YYELYKWKIWFADJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-oxo-4-(pyrrolidin-1-yl)butyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC传统名: N-[4-oxo-4-(pyrrolidin-1-yl)butyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

登记号

• PubChem SID: 164277144
• PubChem CID: 42507382

理论计算性质

• Acid pKa: 15.118904
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1401825
• LogD (pH = 7.4): 1.1401833
• Log P: 1.1401833
• 摩尔折射率: 101.4145 cm^3
• 极化性: 39.717693 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds