[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 543617
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C20H33N3O/c1-2-17-7-8-20(21-11-17)15-23-13-18(19(14-23)16-24)12-22-9-5-3-4-6-10-22/h7-8,11,18-19,24H,2-6,9-10,12-16H2,1H3/t18-,19-/m1/s1
• InChIKey: BYYHYGVDAGFRMP-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(5-ethylpyridin-2-yl)methyl]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): -2.357533
• LogD (pH = 7.4): -0.8196775
• Log P: 2.0856128
• 摩尔折射率: 100.1776 cm^3
• 极化性: 39.20325 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -1.05
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6