[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 451168
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)c(nns1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1snnc1C(C)C
• InChI: InChI=1S/C17H29N5O2S/c1-12(2)15-16(25-19-18-15)17(24)22-9-13(14(10-22)11-23)8-21-6-4-20(3)5-7-21/h12-14,23H,4-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: FWMLLHORHWAWTG-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-isopropyl-1,2,3-thiadiazole-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.556169
• LogD (pH = 7.4): -0.79454416
• Log P: 0.26867303
• 摩尔折射率: 100.7257 cm^3
• 极化性: 38.071255 Å^3
• 极化表面积: 72.8 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: 6
• 质子供体: 1
• Log P: -1.37
• LOG S: -2.02
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5