3-(3-methylbutyl)-8-[2-(pyrrolidin-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 726381
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(N1CCCC1)CC)CC2)CCC(C)C
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)OC(=O)N(C2)CCC(C)C)N1CCCC1
• InChI: InChI=1S/C20H35N3O3/c1-4-17(21-10-5-6-11-21)18(24)22-13-8-20(9-14-22)15-23(19(25)26-20)12-7-16(2)3/h16-17H,4-15H2,1-3H3
• InChIKey: QXBJZNYPSACPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-8-[2-(pyrrolidin-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(3-methylbutyl)-8-[2-(pyrrolidin-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-(2-pyrrolidin-1-ylbutanoyl)-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): -0.96136314
• LogD (pH = 7.4): 0.75290495
• Log P: 2.0417998
• 摩尔折射率: 101.9359 cm^3
• 极化性: 40.024403 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.83
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6