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

• ChemBase编号: 431553
• 分子式: C13H21N3OS
• 平均质量: 267.39034
• 单一同位素质量: 267.14053331
• SMILES: N1(c2nccs2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1nccs1
• InChI: InChI=1S/C13H21N3OS/c17-10-12-9-16(13-14-3-6-18-13)8-11(12)7-15-4-1-2-5-15/h3,6,11-12,17H,1-2,4-5,7-10H2/t11-,12-/m1/s1
• InChIKey: JBDZIHPPZSIYFA-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3746498
• LogD (pH = 7.4): -0.84259915
• Log P: 0.8843758
• 摩尔折射率: 74.5801 cm^3
• 极化性: 28.35226 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: -0.04
• LOG S: -0.11
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4