N-methyl-N-(quinoxalin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 662196
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(C1NCC2(C1)CCNCC2)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cnc2c(n1)cccc2)C)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C19H25N5O/c1-24(12-14-11-21-15-4-2-3-5-16(15)23-14)18(25)17-10-19(13-22-17)6-8-20-9-7-19/h2-5,11,17,20,22H,6-10,12-13H2,1H3
• InChIKey: BIJHAKJNAAOSPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinoxalin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-methyl-N-(quinoxalin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-methyl-N-(2-quinoxalinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.1651015
• LogD (pH = 7.4): -4.902768
• Log P: 0.2780751
• 摩尔折射率: 95.2626 cm^3
• 极化性: 39.12676 Å^3
• 极化表面积: 70.15 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: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.85
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3