6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-ylmethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 406049
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=c1cc(CN2C[C@@H]3[C@H](C2)[C@@H]2CC[C@H]3CC2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H21N3O2/c19-14-5-11(16-15(20)17-14)6-18-7-12-9-1-2-10(4-3-9)13(12)8-18/h5,9-10,12-13H,1-4,6-8H2,(H2,16,17,19,20)/t9-,10+,12-,13+
• InChIKey: ZLWXLBFTWLELPU-NIFPGPBJSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylmethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.808331
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.550727
• LogD (pH = 7.4): -0.99011713
• Log P: 0.2532492
• 摩尔折射率: 76.2379 cm^3
• 极化性: 29.160147 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.23
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2