1-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 492289
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H21N3O3/c20-14-3-5-18(16(22)17-14)6-4-15(21)19-8-12-10-1-2-11(7-10)13(12)9-19/h3,5,10-13H,1-2,4,6-9H2,(H,17,20,22)/t10-,11+,12-,13+
• InChIKey: PBPGNVVVPUTLTN-MPZDIEGVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.049334876
• LogD (pH = 7.4): -0.051172517
• Log P: -0.049311202
• 摩尔折射率: 79.8436 cm^3
• 极化性: 30.725832 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.8
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 3