9-[2-(methylamino)acetyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 531888
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CNC)CC2)CCc1ccncc1
• Canonical SMILES: CNCC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C19H28N4O2/c1-20-14-18(25)22-12-7-19(8-13-22)6-2-17(24)23(15-19)11-5-16-3-9-21-10-4-16/h3-4,9-10,20H,2,5-8,11-15H2,1H3
• InChIKey: LBPFGOPBXQKEQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(methylamino)acetyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(methylamino)acetyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(N-methylglycyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4866803
• LogD (pH = 7.4): -1.8206621
• Log P: -0.3944804
• 摩尔折射率: 96.7664 cm^3
• 极化性: 37.698452 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -1.82
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5