[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 526608
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cc(SC)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cccc(c1)SC
• InChI: InChI=1S/C20H33N3OS/c1-21-7-4-8-22(10-9-21)13-18-14-23(15-19(18)16-24)12-17-5-3-6-20(11-17)25-2/h3,5-6,11,18-19,24H,4,7-10,12-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: VZPZGBVEIFUVJF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[3-(methylthio)benzyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• 极化性: 42.914 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7759085
• LogD (pH = 7.4): -1.8812652
• Log P: 1.504185
• 摩尔折射率: 110.1459 cm^3

Provided by Chembridge

• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.97