[(3R,4R)-4-(azepan-1-ylmethyl)-1-[3-(dimethylamino)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 426162
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H33N3O2/c1-22(2)20-9-7-8-17(12-20)21(26)24-14-18(19(15-24)16-25)13-23-10-5-3-4-6-11-23/h7-9,12,18-19,25H,3-6,10-11,13-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: BAUJAVYVPPUQNY-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7132242
• LogD (pH = 7.4): -0.6237106
• Log P: 1.7284628
• 摩尔折射率: 107.9722 cm^3
• 极化性: 40.76886 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.04
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5