N-[2-(1H-indol-1-yl)ethyl]-N-methyl-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 489353
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C1(C2(C1)CCNCC2)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: O=C(C1CC21CCNCC2)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C19H25N3O/c1-21(18(23)16-14-19(16)7-9-20-10-8-19)12-13-22-11-6-15-4-2-3-5-17(15)22/h2-6,11,16,20H,7-10,12-14H2,1H3
• InChIKey: MYELRRNNDOAMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4519582
• LogD (pH = 7.4): -0.766043
• Log P: 1.7681409
• 摩尔折射率: 91.9846 cm^3
• 极化性: 37.100353 Å^3
• 极化表面积: 37.27 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: 1
• Log P: 2.06
• LOG S: -3.23
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4