2-methyl-9-[3-(1-methylpiperidin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 854556
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCC1CN(CCC1)C)CC2)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C19H33N3O2/c1-20-11-3-4-16(14-20)5-6-18(24)22-12-9-19(10-13-22)8-7-17(23)21(2)15-19/h16H,3-15H2,1-2H3
• InChIKey: CTBCUWPPJIKLCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[3-(1-methylpiperidin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[3-(1-methylpiperidin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[3-(1-methyl-3-piperidinyl)propanoyl]-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): -2.7443242
• LogD (pH = 7.4): -1.1952599
• Log P: 0.49935684
• 摩尔折射率: 96.2468 cm^3
• 极化性: 37.481728 Å^3
• 极化表面积: 43.86 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: 1.16
• LOG S: -2.64
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3