(3R,4R)-4-methyl-3-(propan-2-yl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 593603
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)c2c3NCCCc3ccc2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)C(=O)c1cccc2c1NCCC2)C
• InChI: InChI=1S/C18H26N2O2/c1-12(2)18(22)11-20(10-13(18)3)17(21)15-8-4-6-14-7-5-9-19-16(14)15/h4,6,8,12-13,19,22H,5,7,9-11H2,1-3H3/t13-,18-/m1/s1
• InChIKey: YOZKBDBYFHJHEP-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-methyl-3-(propan-2-yl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-isopropyl-4-methyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7825596
• LogD (pH = 7.4): 2.783951
• Log P: 2.783969
• 摩尔折射率: 89.9433 cm^3
• 极化性: 33.640278 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.46
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2