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

• ChemBase编号: 570706
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: c1(nc(c(s1)C)C)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)c1sc(c(n1)C)C
• InChI: InChI=1S/C17H29N3OS/c1-13-14(2)22-17(18-13)20-10-15(16(11-20)12-21)9-19-7-5-3-4-6-8-19/h15-16,21H,3-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: ZBOKMFXGSOJIPR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(dimethyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(dimethyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(1-azepanylmethyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyrrolidinyl]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): -0.8577053
• LogD (pH = 7.4): 0.35616982
• Log P: 2.550744
• 摩尔折射率: 93.4299 cm^3
• 极化性: 35.54223 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: 2.01
• LOG S: -2.27
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4