(3R,4R)-3-cyclopropyl-4-methyl-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}pyrrolidin-3-ol

• ChemBase编号: 585225
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1(c2nc3c(cc4c(c3)CCC4)c(c2)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C21H26N2O/c1-13-8-20(23-11-14(2)21(24,12-23)17-6-7-17)22-19-10-16-5-3-4-15(16)9-18(13)19/h8-10,14,17,24H,3-7,11-12H2,1-2H3/t14-,21+/m1/s1
• InChIKey: NMPUCQSGJFMZAR-SZNDQCEHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Log P: 4.796278
• 摩尔折射率: 97.7507 cm^3
• 极化性: 38.406246 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.936834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4462242
• LogD (pH = 7.4): 4.6540933

Provided by Chembridge

• Log P: 2.94
• LOG S: -4.06
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1