1-{3-oxo-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 780713
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H25N5O3/c26-18-6-9-24(20(28)22-18)10-7-19(27)25-12-15-4-5-17(25)14-23(11-15)13-16-3-1-2-8-21-16/h1-3,6,8-9,15,17H,4-5,7,10-14H2,(H,22,26,28)/t15-,17+/m0/s1
• InChIKey: FSNSIGDZJRZQQQ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-oxo-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-oxo-3-[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.763742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.124744
• LogD (pH = 7.4): -0.5531541
• Log P: -0.27073106
• 摩尔折射率: 103.0706 cm^3
• 极化性: 39.808483 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -1.42
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 5