2-methyl-9-[2-(methylamino)acetyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 588111
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CNC)CC2)C
• Canonical SMILES: CNCC(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C19H27N3O2/c1-20-13-17(23)22-10-8-19(9-11-22)12-16(18(24)21(2)14-19)15-6-4-3-5-7-15/h3-7,16,20H,8-14H2,1-2H3
• InChIKey: YHTFIEZWROHHKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4890592
• LogD (pH = 7.4): -0.93759763
• Log P: 0.48684794
• 摩尔折射率: 94.2252 cm^3
• 极化性: 36.751366 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.04
• LOG S: -2.49
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3