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

• ChemBase编号: 694043
• 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(CC2)CCN1C(=O)CCC1)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)CCN1CCCC1=O)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-22-20(26)18(17-6-3-2-4-7-17)16-21(22)9-12-23(13-10-21)14-15-24-11-5-8-19(24)25/h2-4,6-7,18H,5,8-16H2,1H3
• InChIKey: KNCOQFFXSJXALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-8-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-8-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-phenyl-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): -1.98854
• LogD (pH = 7.4): -0.21776412
• Log P: 0.7439737
• 摩尔折射率: 102.3504 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.13
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4