9-[2-(1-methylpiperidin-2-yl)acetyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 607351
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(CC1N(C)CCCC1)N1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)CC2CCCCN2C)CCC1=O
• InChI: InChI=1S/C20H33N3O2/c1-3-11-23-16-20(8-7-18(23)24)9-13-22(14-10-20)19(25)15-17-6-4-5-12-21(17)2/h3,17H,1,4-16H2,2H3
• InChIKey: QUYWQRCVAZOMPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(1-methylpiperidin-2-yl)acetyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(1-methylpiperidin-2-yl)acetyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[(1-methyl-2-piperidinyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2632036
• LogD (pH = 7.4): -0.85309637
• Log P: 1.0715014
• 摩尔折射率: 100.5247 cm^3
• 极化性: 39.080364 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.76
• LOG S: -3.24
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4