3-[(5-ethylpyridin-2-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 670526
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)CCC2(CC1)CCN(Cc1ncc(cc1)CC)CC2)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C19H29N3O/c1-3-16-4-5-17(20-14-16)15-22-12-9-19(10-13-22)7-6-18(23)21(2)11-8-19/h4-5,14H,3,6-13,15H2,1-2H3
• InChIKey: LCRMTDPZMZUDIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethylpyridin-2-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[(5-ethylpyridin-2-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(5-ethylpyridin-2-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6802508
• LogD (pH = 7.4): 1.097359
• Log P: 1.9096366
• 摩尔折射率: 93.4809 cm^3
• 极化性: 36.41257 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.68
• LOG S: -1.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3