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

• ChemBase编号: 605038
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCNC(=O)C1NCC2(C1)CCNCC2)C
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCc1c(C)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C20H27ClN4O/c1-13-15(16-10-14(21)2-3-17(16)25-13)4-7-23-19(26)18-11-20(12-24-18)5-8-22-9-6-20/h2-3,10,18,22,24-25H,4-9,11-12H2,1H3,(H,23,26)
• InChIKey: VRPZHQZLFGRMJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066518
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -4.6026607
• LogD (pH = 7.4): -3.3131778
• Log P: 1.8381238
• 摩尔折射率: 105.2917 cm^3
• 极化性: 42.217983 Å^3
• 极化表面积: 68.95 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: 3
• 质子供体: 4
• Log P: 1.97
• LOG S: -3.62
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 4