3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(1-methyl-2-oxoimidazolidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 521251
• 分子式: C18H31N5O5
• 平均质量: 397.46924
• 单一同位素质量: 397.23251912
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC2(OC(=O)N(C2)CCN(CCOC)C)CC1
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)C1NC(=O)N(C1)C)C
• InChI: InChI=1S/C18H31N5O5/c1-20(10-11-27-3)8-9-23-13-18(28-17(23)26)4-6-22(7-5-18)15(24)14-12-21(2)16(25)19-14/h14H,4-13H2,1-3H3,(H,19,25)
• InChIKey: PBWWJSJUUMCZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(1-methyl-2-oxoimidazolidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(1-methyl-2-oxoimidazolidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(1-methyl-2-oxoimidazolidin-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.258055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4949083
• LogD (pH = 7.4): -2.723015
• Log P: -1.9370772
• 摩尔折射率: 101.6383 cm^3
• 极化性: 39.50155 Å^3
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.31
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 7