2-[2-(1H-imidazol-4-yl)ethyl]-8-[4-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 381680
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nc(ccn1)NC)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: CNc1ccnc(n1)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C19H27N7O/c1-20-16-4-8-22-18(24-16)26-9-2-6-19(13-26)7-3-17(27)25(12-19)10-5-15-11-21-14-23-15/h4,8,11,14H,2-3,5-7,9-10,12-13H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: APYWPCIDSVKEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[4-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[4-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[4-(methylamino)-2-pyrimidinyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1470271
• LogD (pH = 7.4): 0.6588276
• Log P: 0.86873955
• 摩尔折射率: 106.3569 cm^3
• 极化性: 39.0913 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.68
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5