[(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 736149
• 分子式: C12H20N4OS
• 平均质量: 268.3784
• 单一同位素质量: 268.13578228
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCCC2)scnn1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1nncs1
• InChI: InChI=1S/C12H20N4OS/c17-8-11-7-16(12-14-13-9-18-12)6-10(11)5-15-3-1-2-4-15/h9-11,17H,1-8H2/t10-,11-/m1/s1
• InChIKey: CCZFFXVUUQXQHV-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(pyrrolidin-1-ylmethyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1502779
• LogD (pH = 7.4): -1.5155218
• Log P: 6.291037E-4
• 摩尔折射率: 74.7029 cm^3
• 极化性: 27.517946 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: 0.44
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4