9-methyl-3-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 526947
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(ncc(C(=O)N2CCC3(CC2)CCN(CCC3)C)cn1)N1CCOCC1
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C20H31N5O2/c1-23-7-2-3-20(4-8-23)5-9-24(10-6-20)18(26)17-15-21-19(22-16-17)25-11-13-27-14-12-25/h15-16H,2-14H2,1H3
• InChIKey: HWHYPQCYDYBXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-methyl-3-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecane
• 别名: 9-methyl-3-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4295182
• LogD (pH = 7.4): -1.626444
• Log P: 1.041162
• 摩尔折射率: 107.3348 cm^3
• 极化性: 40.18399 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.67
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2