3-({2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]pyrimidin-4-yl}(methyl)amino)propane-1,2-diol

• ChemBase编号: 543482
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1c(N2C[C@H]3[C@@H](C2)[C@H]2CC[C@@H]3CC2)nccc1N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1ccnc(n1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C)O
• InChI: InChI=1S/C18H28N4O2/c1-21(8-14(24)11-23)17-6-7-19-18(20-17)22-9-15-12-2-3-13(5-4-12)16(15)10-22/h6-7,12-16,23-24H,2-5,8-11H2,1H3/t12-,13+,14?,15-,16+
• InChIKey: LJMZCANLSUZDDS-ZANUVAQNSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyrimidin-4-yl}(methyl)amino)propane-1,2-diol
• IUPAC传统名: 3-({2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyrimidin-4-yl}(methyl)amino)propane-1,2-diol
• 别名: 3-[{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-4-pyrimidinyl}(methyl)amino]-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.98491
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7275859
• LogD (pH = 7.4): 1.769929
• Log P: 1.8900967
• 摩尔折射率: 95.2728 cm^3
• 极化性: 35.66256 Å^3
• 极化表面积: 72.72 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: 2.81
• LOG S: -4.02
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5