8-[2-(ethylamino)pyrimidine-5-carbonyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 575892
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)C(=O)c2cnc(nc2)NCC)CCC1=O
• InChI: InChI=1S/C19H29N5O3/c1-2-20-18-21-11-15(12-22-18)17(27)24-8-3-6-19(14-24)7-5-16(26)23(13-19)9-4-10-25/h11-12,25H,2-10,13-14H2,1H3,(H,20,21,22)
• InChIKey: IKXXXSYZWRXWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(ethylamino)pyrimidine-5-carbonyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(ethylamino)pyrimidine-5-carbonyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.226525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7336791
• LogD (pH = 7.4): -0.73359257
• Log P: -0.7335915
• 摩尔折射率: 104.6483 cm^3
• 极化性: 38.72261 Å^3
• 极化表面积: 98.66 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: 2
• Log P: -1.12
• LOG S: -2.29
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6