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

• ChemBase编号: 550005
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(C(=O)c2ccc(SC)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C
• InChI: InChI=1S/C20H31N3O2S/c1-21-8-3-9-22(11-10-21)12-17-13-23(14-18(17)15-24)20(25)16-4-6-19(26-2)7-5-16/h4-7,17-18,24H,3,8-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: MTWCBPGVLAQFCX-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[4-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[4-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[4-(methylthio)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): -2.7724166
• LogD (pH = 7.4): -1.2259791
• Log P: 0.8607806
• 摩尔折射率: 110.475 cm^3
• 极化性: 42.35789 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.27
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5