{2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-8-methylquinolin-3-yl}methanol

• ChemBase编号: 449365
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)nc2c(cc1CO)cccc2C
• Canonical SMILES: OCc1cc2cccc(c2nc1N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C22H29N3O/c1-15-3-2-4-18-9-19(14-26)22(23-21(15)18)25-12-17-7-8-20(13-25)24(11-17)10-16-5-6-16/h2-4,9,16-17,20,26H,5-8,10-14H2,1H3/t17-,20-/m1/s1
• InChIKey: KSXPNSIBLBVMDA-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-8-methylquinolin-3-yl}methanol
• IUPAC传统名: {2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-8-methylquinolin-3-yl}methanol
• 别名: {2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-8-methyl-3-quinolinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.6851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3543567
• LogD (pH = 7.4): 1.6314998
• Log P: 3.7772565
• 摩尔折射率: 106.392 cm^3
• 极化性: 41.93446 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.46
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4