3-[(dimethylamino)methyl]-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 492133
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2CC(CC2)(CN(C)C)O)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C17H25N3O3/c1-19(2)10-17(22)7-8-20(11-17)16(21)13-9-12-5-4-6-14(12)18-15(13)23-3/h9,22H,4-8,10-11H2,1-3H3
• InChIKey: RSTCXCNGPFLTKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6240807
• LogD (pH = 7.4): -1.0256441
• Log P: 0.5724667
• 摩尔折射率: 88.7746 cm^3
• 极化性: 33.757713 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.1
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4