[(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,6-dimethylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 713314
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-14-9-18(21-15(2)20-14)19(25)23-11-16(17(12-23)13-24)10-22-7-5-3-4-6-8-22/h9,16-17,24H,3-8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: GRZPUJBXZYYBCJ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,6-dimethylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,6-dimethylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8242345
• LogD (pH = 7.4): -1.580875
• Log P: 0.71412796
• 摩尔折射率: 99.0518 cm^3
• 极化性: 37.702644 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.19
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4