N,N-diethyl-7-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 669739
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)N(CC)CC)CC2(CN(Cc3cnc(nc3)COC)CCC2)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC2(C1)CCN(C2)C(=O)N(CC)CC
• InChI: InChI=1S/C20H33N5O2/c1-4-24(5-2)19(26)25-10-8-20(16-25)7-6-9-23(15-20)13-17-11-21-18(14-27-3)22-12-17/h11-12H,4-10,13-16H2,1-3H3
• InChIKey: VMXNLGOHXLNOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-7-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N,N-diethyl-7-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N,N-diethyl-7-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1146827
• LogD (pH = 7.4): 0.58772916
• Log P: 1.0450816
• 摩尔折射率: 107.3629 cm^3
• 极化性: 41.108696 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.8
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6