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

• ChemBase编号: 526335
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(c2c(CC1)cccc2)CCNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H28N4O/c24-18(16-13-19(14-22-16)6-8-20-9-7-19)21-10-12-23-11-5-15-3-1-2-4-17(15)23/h1-4,16,20,22H,5-14H2,(H,21,24)
• InChIKey: HTWMUNDJXURFAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.780668
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.5758405
• LogD (pH = 7.4): -4.2791
• Log P: 0.8722747
• 摩尔折射率: 96.7103 cm^3
• 极化性: 37.407463 Å^3
• 极化表面积: 56.4 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: 3
• Log P: 0.59
• LOG S: -2.1
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 4