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

• ChemBase编号: 376576
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)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)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C20H30ClN3O2/c1-15-10-16(4-5-19(15)21)20(26)24-12-17(18(13-24)14-25)11-23-7-3-6-22(2)8-9-23/h4-5,10,17-18,25H,3,6-9,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: FGBTWIJUKAJAEL-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-chloro-3-methylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-chloro-3-methylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(4-chloro-3-methylbenzoyl)-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): -2.2828608
• LogD (pH = 7.4): -0.73609716
• Log P: 1.3500295
• 摩尔折射率: 107.5621 cm^3
• 极化性: 41.109913 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: 0.75
• LOG S: -2.61
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4