2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 537497
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(c2nc3c(cc2C#N)CCCC3)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C18H23N3O/c1-12-10-21(11-18(12,22)15-6-7-15)17-14(9-19)8-13-4-2-3-5-16(13)20-17/h8,12,15,22H,2-7,10-11H2,1H3/t12-,18+/m1/s1
• InChIKey: AHEZPVMEJBUQMS-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• Acid pKa: 13.936774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0764234
• LogD (pH = 7.4): 3.0820384
• Log P: 3.0821106
• 摩尔折射率: 86.5301 cm^3
• 极化性: 32.77773 Å^3
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.04
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 2