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

• ChemBase编号: 399189
• 分子式: C17H31N5OS
• 平均质量: 353.52594
• 单一同位素质量: 353.22493164
• SMILES: c1(sc(nn1)CCC)N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: CCCc1nnc(s1)N1C[C@@H]([C@@H](C1)CN1CCCN(CC1)C)CO
• InChI: InChI=1S/C17H31N5OS/c1-3-5-16-18-19-17(24-16)22-11-14(15(12-22)13-23)10-21-7-4-6-20(2)8-9-21/h14-15,23H,3-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: FBCCKKJEGGGLCT-HUUCEWRRSA-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-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(5-propyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417363
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7297056
• LogD (pH = 7.4): -1.0991632
• Log P: 0.7700802
• 摩尔折射率: 101.746 cm^3
• 极化性: 38.14303 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -0.81
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6