1-methyl-3-phenyl-8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 852686
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)N1CCCC1)CC2)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)C(=O)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-21-18(24)17(16-7-3-2-4-8-16)15-20(21)9-13-23(14-10-20)19(25)22-11-5-6-12-22/h2-4,7-8,17H,5-6,9-15H2,1H3
• InChIKey: KLZOYQRIIYABFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-3-phenyl-8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-3-phenyl-8-(1-pyrrolidinylcarbonyl)-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0179299
• LogD (pH = 7.4): 1.0179303
• Log P: 1.0179303
• 摩尔折射率: 97.4471 cm^3
• 极化性: 37.47544 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.55
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1