3-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-2-methyl-N-(pyridin-3-ylmethyl)aniline

• ChemBase编号: 770488
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(c1c(c(NCc2cnccc2)ccc1)C)N1CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C23H30N4O/c1-18-20(5-2-6-21(18)26-17-19-4-3-11-25-16-19)22(28)27-14-9-23(10-15-27)7-12-24-13-8-23/h2-6,11,16,24,26H,7-10,12-15,17H2,1H3
• InChIKey: JYJGKCIYFNCSRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-2-methyl-N-(pyridin-3-ylmethyl)aniline
• IUPAC传统名: 3-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-2-methyl-N-(pyridin-3-ylmethyl)aniline
• 别名: 3-(3,9-diazaspiro[5.5]undec-3-ylcarbonyl)-2-methyl-N-(pyridin-3-ylmethyl)aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2434847
• LogD (pH = 7.4): -0.697057
• Log P: 2.0617266
• 摩尔折射率: 115.0164 cm^3
• 极化性: 43.24783 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 1.29
• LOG S: -1.76
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4