6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-4-tert-butyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 407786
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)c2cc(nc(=O)[nH]2)C(C)(C)C)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(c1cc(nc(=O)[nH]1)C(C)(C)C)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H25N3O2/c1-18(2,3)15-7-14(19-17(23)20-15)16(22)21-8-12-10-4-5-11(6-10)13(12)9-21/h7,10-13H,4-6,8-9H2,1-3H3,(H,19,20,23)/t10-,11+,12-,13+
• InChIKey: MNYXNTNHZIQOIF-MPZDIEGVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-4-tert-butyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-6-tert-butyl-3H-pyrimidin-2-one
• 别名: 6-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-4-tert-butyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.558684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9038011
• LogD (pH = 7.4): 1.8784236
• Log P: 1.9041393
• 摩尔折射率: 88.7566 cm^3
• 极化性: 33.879974 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 0.72
• LOG S: -2.12
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2