3-{2-amino-4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl}propanoic acid

• ChemBase编号: 430187
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)nc(nc(c1CCC(=O)O)C)N
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)N
• InChI: InChI=1S/C19H29N5O2/c1-12-16(6-7-17(25)26)18(22-19(20)21-12)24-10-14-4-5-15(11-24)23(9-14)8-13-2-3-13/h13-15H,2-11H2,1H3,(H,25,26)(H2,20,21,22)/t14-,15-/m1/s1
• InChIKey: FLAPGWMAVONBDJ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-amino-4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl}propanoic acid
• IUPAC传统名: 3-{2-amino-4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl}propanoic acid
• 别名: 3-{2-amino-4-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-6-methylpyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8106837
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.355332
• LogD (pH = 7.4): -1.0045577
• Log P: -0.798365
• 摩尔折射率: 102.4244 cm^3
• 极化性: 38.22935 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -5.5
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6