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

• ChemBase编号: 423823
• 分子式: C17H31N5OS
• 平均质量: 353.52594
• 单一同位素质量: 353.22493164
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1nnc(s1)C(C)C
• InChI: InChI=1S/C17H31N5OS/c1-13(2)16-18-19-17(24-16)22-10-14(15(11-22)12-23)9-21-6-4-5-20(3)7-8-21/h13-15,23H,4-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: UNMFXNPOLDLNSF-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-(propan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}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): -2.6294103
• LogD (pH = 7.4): -0.9986089
• Log P: 0.8684978
• 摩尔折射率: 101.7195 cm^3
• 极化性: 38.143166 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -0.66
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5