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

• ChemBase编号: 683720
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: C12(N(CCN(CC(=O)N3CCOCC3)C1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)CC(=O)N1CCOCC1
• InChI: InChI=1S/C19H32N4O3/c1-3-7-22-8-6-19(5-4-17(22)24)16-21(10-9-20(19)2)15-18(25)23-11-13-26-14-12-23/h3H,1,4-16H2,2H3
• InChIKey: QADAPLCWQKRJCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(morpholin-4-yl)-2-oxoethyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(morpholin-4-yl)-2-oxoethyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6032197
• LogD (pH = 7.4): -1.8373501
• Log P: -0.81553143
• 摩尔折射率: 101.5864 cm^3
• 极化性: 39.471046 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.29
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4