3-[2-(dimethylamino)ethyl]-8-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 750251
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: C1(C(=O)N2CCC3(OC(=O)N(C3)CCN(C)C)CC2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C19H30N4O4/c1-4-7-22-13-15(12-16(22)24)17(25)21-8-5-19(6-9-21)14-23(18(26)27-19)11-10-20(2)3/h4,15H,1,5-14H2,2-3H3
• InChIKey: IAJDYSNCYFVZJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-allyl-5-oxopyrrolidin-3-yl)carbonyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8136022
• LogD (pH = 7.4): -2.0577698
• Log P: -0.96174204
• 摩尔折射率: 101.3044 cm^3
• 极化性: 39.19401 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.45
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6