[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 406719
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2C[C@H]([C@H](C2)CO)CN2CCCCCC2)cc(c1)OC
• InChI: InChI=1S/C21H34N2O3/c1-25-20-9-17(10-21(11-20)26-2)12-23-14-18(19(15-23)16-24)13-22-7-5-3-4-6-8-22/h9-11,18-19,24H,3-8,12-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: WBCSPFBLAJVCHD-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(3,5-dimethoxybenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.146112
• LogD (pH = 7.4): -1.1219974
• Log P: 1.9484807
• 摩尔折射率: 106.1409 cm^3
• 极化性: 41.516453 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.76
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7