4-(6-cyclopropylpyrimidin-4-yl)-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 577041
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(c2cc(C3CC3)ncn2)CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C19H29N5O2/c1-22-8-9-24(17-12-16(15-2-3-15)20-14-21-17)13-19(22)5-4-18(26)23(7-6-19)10-11-25/h12,14-15,25H,2-11,13H2,1H3
• InChIKey: LWZRTIQPUDZNGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-cyclopropylpyrimidin-4-yl)-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(6-cyclopropylpyrimidin-4-yl)-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(6-cyclopropyl-4-pyrimidinyl)-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.398582
• LogD (pH = 7.4): -0.4706529
• Log P: 0.33645815
• 摩尔折射率: 101.4083 cm^3
• 极化性: 38.404156 Å^3
• 极化表面积: 72.8 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: 1
• Log P: 0.71
• LOG S: -2.43
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4