7-(2-hydroxyethyl)-2-[2-(methylamino)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 352289
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2cnc(nc2)NC)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C16H23N5O3/c1-17-15-18-9-12(10-19-15)13(23)21-6-4-16(11-21)3-2-5-20(7-8-22)14(16)24/h9-10,22H,2-8,11H2,1H3,(H,17,18,19)
• InChIKey: MRWNNQRERXDPEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[2-(methylamino)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[2-(methylamino)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.3782625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2389951
• LogD (pH = 7.4): -1.2389021
• Log P: -1.2389009
• 摩尔折射率: 90.6391 cm^3
• 极化性: 33.231133 Å^3
• 极化表面积: 98.66 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: -2.12
• LOG S: -1.13
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4