1-methyl-3-phenyl-8-[2-(pyrrolidin-1-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 398102
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)CN1CCCC1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C21H29N3O2/c1-22-20(26)18(17-7-3-2-4-8-17)15-21(22)9-13-24(14-10-21)19(25)16-23-11-5-6-12-23/h2-4,7-8,18H,5-6,9-16H2,1H3
• InChIKey: KZTSHUHPTZIRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-8-[2-(pyrrolidin-1-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-3-phenyl-8-[2-(pyrrolidin-1-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-3-phenyl-8-(1-pyrrolidinylacetyl)-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.727043
• LogD (pH = 7.4): 0.042489294
• Log P: 0.79562217
• 摩尔折射率: 102.406 cm^3
• 极化性: 39.706074 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: 1.97
• LOG S: -3.47
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3