N-[(5-chloro-1H-indol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 459120
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: [nH]1c(cc2c1ccc(c2)Cl)CNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C18H23ClN4O/c19-13-1-2-15-12(7-13)8-14(23-15)10-21-17(24)16-9-18(11-22-16)3-5-20-6-4-18/h1-2,7-8,16,20,22-23H,3-6,9-11H2,(H,21,24)
• InChIKey: WADBYQSQTLHRAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-indol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-indol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(5-chloro-1H-indol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.569748
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -5.170826
• LogD (pH = 7.4): -3.8807707
• Log P: 1.2699023
• 摩尔折射率: 95.2645 cm^3
• 极化性: 38.610264 Å^3
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.19
• LOG S: -2.75
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 3