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

• ChemBase编号: 783335
• 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)CCC1CC1)CC2)CCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)CCC1CC1)C)C
• InChI: InChI=1S/C20H35N3O3/c1-16(2)14-21(3)12-13-23-15-20(26-19(23)25)8-10-22(11-9-20)18(24)7-6-17-4-5-17/h16-17H,4-15H2,1-3H3
• InChIKey: LQUKXTAQDZUTAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-cyclopropylpropanoyl)-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3-cyclopropylpropanoyl)-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-cyclopropylpropanoyl)-3-{2-[isobutyl(methyl)amino]ethyl}-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): -1.5864999
• LogD (pH = 7.4): -0.121693105
• Log P: 1.7182132
• 摩尔折射率: 101.8644 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.39
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8