[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 539180
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C21H33N3O2/c1-16-5-6-17(2)20(11-16)21(26)24-13-18(19(14-24)15-25)12-23-8-4-7-22(3)9-10-23/h5-6,11,18-19,25H,4,7-10,12-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: CTWFQKIPTUSERF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,5-dimethylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,5-dimethylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(2,5-dimethylbenzoyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3766706
• LogD (pH = 7.4): -0.8333402
• Log P: 1.2594062
• 摩尔折射率: 107.7985 cm^3
• 极化性: 41.00374 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.2
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4