[(3R,4R)-1-[4-(dimethylamino)benzoyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 850232
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H34N4O2/c1-22(2)20-7-5-17(6-8-20)21(27)25-14-18(19(15-25)16-26)13-24-10-4-9-23(3)11-12-24/h5-8,18-19,26H,4,9-16H2,1-3H3/t18-,19-/m1/s1
• InChIKey: BDZDGPJWTJBQGM-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3056524
• LogD (pH = 7.4): -1.7660191
• Log P: 0.3406073
• 摩尔折射率: 112.1447 cm^3
• 极化性: 42.294815 Å^3
• 极化表面积: 50.26 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: -0.06
• LOG S: -3.19
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 5