3-(3-methylbutyl)-8-(1-propanoylpyrrolidine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 509601
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1N(C(=O)CC)CCC1)CC2)CCC(C)C
• Canonical SMILES: CCC(=O)N1CCCC1C(=O)N1CCC2(CC1)OC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C20H33N3O4/c1-4-17(24)23-10-5-6-16(23)18(25)21-12-8-20(9-13-21)14-22(19(26)27-20)11-7-15(2)3/h15-16H,4-14H2,1-3H3
• InChIKey: SRANLBQJYRCMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-8-(1-propanoylpyrrolidine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(3-methylbutyl)-8-(1-propanoylpyrrolidine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-(1-propionylprolyl)-1-oxa-3,8-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): 1.0898997
• LogD (pH = 7.4): 1.0898997
• Log P: 1.0898997
• 摩尔折射率: 101.5614 cm^3
• 极化性: 39.74444 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.64
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5