9-(cyclopropylmethyl)-1-methyl-4-[(3-methylpyridin-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 487565
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2c(cncc2)C)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1ccncc1C
• InChI: InChI=1S/C21H32N4O/c1-17-13-22-9-6-19(17)15-24-12-11-23(2)21(16-24)7-5-20(26)25(10-8-21)14-18-3-4-18/h6,9,13,18H,3-5,7-8,10-12,14-16H2,1-2H3
• InChIKey: GUGYLNSOWYKRAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[(3-methylpyridin-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[(3-methylpyridin-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(3-methylpyridin-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8205149
• LogD (pH = 7.4): -0.13326694
• Log P: 1.3541257
• 摩尔折射率: 105.0879 cm^3
• 极化性: 40.893047 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.48
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4