N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 330814
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1N(CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCn1c(C)cc(nc1=O)C)CCNCC2
• InChI: InChI=1S/C18H29N5O2/c1-13-10-14(2)23(17(25)21-13)9-8-20-16(24)15-11-18(12-22(15)3)4-6-19-7-5-18/h10,15,19H,4-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: RRBCVOMCRMRMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.561373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.7820354
• LogD (pH = 7.4): -4.5348086
• Log P: -0.8304381
• 摩尔折射率: 98.4799 cm^3
• 极化性: 37.660706 Å^3
• 极化表面积: 77.04 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: 2
• Log P: -1.3
• LOG S: -1.93
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4