(3R)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 433469
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(C(=O)N2CC([C@](C2)(O)C)(C)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H24N2O3/c1-16(2)9-19(10-17(16,3)21)15(20)12-8-11-6-5-7-13(11)18-14(12)22-4/h8,21H,5-7,9-10H2,1-4H3/t17-/m0/s1
• InChIKey: FDFMAFAGXSJTHI-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.157425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8817741
• LogD (pH = 7.4): 1.8822985
• Log P: 1.8823053
• 摩尔折射率: 84.2634 cm^3
• 极化性: 32.22849 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.95
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2