2-(9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)acetic acid

• ChemBase编号: 435008
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)NCC)CC2)CC(=O)O
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(C2)CC(=O)O
• InChI: InChI=1S/C18H27N5O3/c1-2-19-17-20-9-14(10-21-17)11-22-7-5-18(6-8-22)4-3-15(24)23(13-18)12-16(25)26/h9-10H,2-8,11-13H2,1H3,(H,25,26)(H,19,20,21)
• InChIKey: UMXLLORBIWZJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)acetic acid
• IUPAC传统名: (9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)acetic acid
• 别名: (9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3-oxo-2,9-diazaspiro[5.5]undec-2-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.723164
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8645322
• LogD (pH = 7.4): -2.9338055
• Log P: -2.862774
• 摩尔折射率: 99.4001 cm^3
• 极化性: 37.29472 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: 6
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.25
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6