9-(2,6-dimethoxypyrimidine-4-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 454520
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1nc(nc(c1)OC)OC)CC2
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C16H23N5O4/c1-20-9-6-17-14(23)16(20)4-7-21(8-5-16)13(22)11-10-12(24-2)19-15(18-11)25-3/h10H,4-9H2,1-3H3,(H,17,23)
• InChIKey: IKUYIHKFZGTJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-dimethoxypyrimidine-4-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(2,6-dimethoxypyrimidine-4-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(2,6-dimethoxypyrimidin-4-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.096454
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.495544
• LogD (pH = 7.4): -0.39951864
• Log P: -0.33037567
• 摩尔折射率: 90.7334 cm^3
• 极化性: 34.389656 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.19
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 3