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

• ChemBase编号: 701344
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)c(nns1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1snnc1C
• InChI: InChI=1S/C15H25N5O2S/c1-11-14(23-17-16-11)15(22)20-8-12(13(9-20)10-21)7-19-5-3-18(2)4-6-19/h12-13,21H,3-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: NWCMPRUYGWNAOU-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-pyrrolidinyl}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): -3.8014202
• LogD (pH = 7.4): -2.0400586
• Log P: -0.9748491
• 摩尔折射率: 91.5243 cm^3
• 极化性: 34.407864 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.25
• LOG S: -1.06
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4