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

• ChemBase编号: 398171
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)C1NCC2(C1)CCNCC2)C
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C20H28N4O/c1-14-15-5-3-4-6-16(15)23-18(14)12-24(2)19(25)17-11-20(13-22-17)7-9-21-10-8-20/h3-6,17,21-23H,7-13H2,1-2H3
• InChIKey: AVNZZTZKBQMIFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.75649
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -5.040193
• LogD (pH = 7.4): -3.7778926
• Log P: 1.4029552
• 摩尔折射率: 100.3976 cm^3
• 极化性: 40.385426 Å^3
• 极化表面积: 60.16 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: 3
• Log P: 1.15
• LOG S: -2.67
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3