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

• ChemBase编号: 510692
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)c2c(cc(cc2)OC)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C
• InChI: InChI=1S/C21H33N3O3/c1-16-11-19(27-3)5-6-20(16)21(26)24-13-17(18(14-24)15-25)12-23-8-4-7-22(2)9-10-23/h5-6,11,17-18,25H,4,7-10,12-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: PDMLULSLWIYGRV-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0507555
• LogD (pH = 7.4): -1.5107489
• Log P: 0.5883136
• 摩尔折射率: 109.2205 cm^3
• 极化性: 41.756355 Å^3

Provided by Chembridge

• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.37