1-methyl-9-(prop-2-en-1-yl)-4-(quinolin-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 566496
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C12(N(CCN(C1)Cc1nc3c(cc1)cccc3)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H30N4O/c1-3-13-27-14-12-23(11-10-22(27)28)18-26(16-15-25(23)2)17-20-9-8-19-6-4-5-7-21(19)24-20/h3-9H,1,10-18H2,2H3
• InChIKey: CNHJWELNFPEPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(prop-2-en-1-yl)-4-(quinolin-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-9-(prop-2-en-1-yl)-4-(quinolin-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-(quinolin-2-ylmethyl)-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): -0.7661114
• LogD (pH = 7.4): 0.94810915
• Log P: 2.2481759
• 摩尔折射率: 112.8234 cm^3
• 极化性: 45.33938 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: 1.97
• LOG S: -3.64
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4