3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(oxolane-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 459341
• 分子式: C20H35N3O4
• 平均质量: 381.5096
• 单一同位素质量: 381.26275662
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1COCC1)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)C1COCC1)C)C
• InChI: InChI=1S/C20H35N3O4/c1-16(2)13-21(3)8-4-9-23-15-20(27-19(23)25)6-10-22(11-7-20)18(24)17-5-12-26-14-17/h16-17H,4-15H2,1-3H3
• InChIKey: ONGAXGARUAOJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(oxolane-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(oxolane-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(methyl)amino]propyl}-8-(tetrahydrofuran-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Log P: 0.4975512
• 摩尔折射率: 104.1502 cm^3
• 极化性: 40.73655 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9664016
• LogD (pH = 7.4): -2.0934353

Provided by Chembridge

• Log P: 1.52
• LOG S: -3.28
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0