2-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}pyrrolidine-1-carboxamide

• ChemBase编号: 786397
• 分子式: C17H29N5O4
• 平均质量: 367.44326
• 单一同位素质量: 367.22195443
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1N(C(=O)N)CCC1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)C1CCCN1C(=O)N)C
• InChI: InChI=1S/C17H29N5O4/c1-19(2)10-11-21-12-17(26-16(21)25)5-8-20(9-6-17)14(23)13-4-3-7-22(13)15(18)24/h13H,3-12H2,1-2H3,(H2,18,24)
• InChIKey: XJYJOTJYVWOGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}pyrrolidine-1-carboxamide
• IUPAC传统名: 2-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}pyrrolidine-1-carboxamide
• 别名: 2-({3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl}carbonyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.641821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.388315
• LogD (pH = 7.4): -2.632483
• Log P: -1.5364553
• 摩尔折射率: 95.2081 cm^3
• 极化性: 36.936 Å^3
• 极化表面积: 99.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.6
• LOG S: -1.82
• 极化表面积: 99.42 Å^2
• 可自由旋转的化学键: 4