6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 638128
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=c1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(C3)CC2CC2)n(c(=O)n1C)C
• InChI: InChI=1S/C18H26N4O3/c1-19-15(7-16(23)20(2)18(19)25)17(24)22-10-13-5-6-14(11-22)21(9-13)8-12-3-4-12/h7,12-14H,3-6,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: NYRBBGZKUUISSS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.215555
• LogD (pH = 7.4): -1.7038571
• Log P: 0.057880152
• 摩尔折射率: 94.4971 cm^3
• 极化性: 35.919895 Å^3
• 极化表面积: 64.17 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: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.66
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 3