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

• ChemBase编号: 511082
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c26-19-11-18(22-21(28)23-19)20(27)25-13-16-8-9-17(25)14-24(12-16)10-4-7-15-5-2-1-3-6-15/h1-3,5-6,11,16-17H,4,7-10,12-14H2,(H2,22,23,26,28)/t16-,17+/m0/s1
• InChIKey: NRPKPWYSGUJZJT-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.357273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0033863
• LogD (pH = 7.4): -0.53267425
• Log P: 0.47630686
• 摩尔折射率: 106.7303 cm^3
• 极化性: 40.614227 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.35
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5