N,N-dimethyl-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 545476
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)N(C)C)CC2)CC1OCCC1
• Canonical SMILES: CN(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)C
• InChI: InChI=1S/C17H29N3O3/c1-18(2)16(22)19-9-7-17(8-10-19)6-5-15(21)20(13-17)12-14-4-3-11-23-14/h14H,3-13H2,1-2H3
• InChIKey: OSVZYAXPQRMRBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N,N-dimethyl-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N,N-dimethyl-3-oxo-2-(tetrahydro-2-furanylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16599762
• LogD (pH = 7.4): -0.16599724
• Log P: -0.16599722
• 摩尔折射率: 88.1462 cm^3
• 极化性: 34.133465 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.9
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2