[(3R,4R)-4-(azepan-1-ylmethyl)-1-(2-cyclopropylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 362389
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C20H30N4O2/c25-14-18-13-24(12-17(18)11-23-7-3-1-2-4-8-23)20(26)16-9-21-19(22-10-16)15-5-6-15/h9-10,15,17-18,25H,1-8,11-14H2/t17-,18-/m1/s1
• InChIKey: RYHNQPYZEVMGEJ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2-cyclopropylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2-cyclopropylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(2-cyclopropyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6993968
• LogD (pH = 7.4): -1.4653757
• Log P: 0.8414841
• 摩尔折射率: 102.2315 cm^3
• 极化性: 38.889282 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.0
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5