[(3R,4R)-4-(azepan-1-ylmethyl)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 741419
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1nc2c(cc1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H31N3O/c26-17-20-15-25(14-19(20)13-24-11-5-1-2-6-12-24)16-21-10-9-18-7-3-4-8-22(18)23-21/h3-4,7-10,19-20,26H,1-2,5-6,11-17H2/t19-,20-/m1/s1
• InChIKey: NGZBMBGFXCGOTB-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2635813
• LogD (pH = 7.4): -0.4483499
• Log P: 2.5029497
• 摩尔折射率: 106.6136 cm^3
• 极化性: 43.165226 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.82
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5