5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-ylmethyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 636553
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C16H23N3O2/c1-9-12(15(20)18-16(21)17-9)6-19-7-13-10-2-3-11(5-4-10)14(13)8-19/h10-11,13-14H,2-8H2,1H3,(H2,17,18,20,21)/t10-,11+,13-,14+
• InChIKey: IHNYMNYVTYKQAT-WVKUQDAKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylmethyl]-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.6800785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6329806
• LogD (pH = 7.4): -1.8815455
• Log P: 0.067413755
• 摩尔折射率: 80.826 cm^3
• 极化性: 30.99701 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: 2.96
• LOG S: -3.84
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2