[(3R,4R)-1-(4-methoxyquinoline-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 431377
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2nc3c(c(c2)OC)cccc3)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cc(OC)c2c(n1)cccc2
• InChI: InChI=1S/C21H27N3O3/c1-27-20-10-19(22-18-7-3-2-6-17(18)20)21(26)24-12-15(16(13-24)14-25)11-23-8-4-5-9-23/h2-3,6-7,10,15-16,25H,4-5,8-9,11-14H2,1H3/t15-,16-/m1/s1
• InChIKey: UHKCIXGOGUGIGV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-methoxyquinoline-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-methoxyquinoline-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(4-methoxyquinolin-2-yl)carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2298636
• LogD (pH = 7.4): -0.84541106
• Log P: 1.1171153
• 摩尔折射率: 104.3541 cm^3
• 极化性: 41.40293 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.99
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5