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

• ChemBase编号: 530789
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: c1(c(c2c(o1)cccc2)C)CN1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C22H32N2O2/c1-17-20-8-4-5-9-21(20)26-22(17)15-24-13-18(19(14-24)16-25)12-23-10-6-2-3-7-11-23/h4-5,8-9,18-19,25H,2-3,6-7,10-16H2,1H3/t18-,19-/m1/s1
• InChIKey: APJAFXXCMWKTLQ-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9777687
• LogD (pH = 7.4): -0.64274406
• Log P: 2.8563693
• 摩尔折射率: 106.9743 cm^3
• 极化性: 42.658546 Å^3
• 极化表面积: 39.85 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: 3.45
• LOG S: -3.74
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5