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

• ChemBase编号: 578611
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C19H28N4O2/c24-13-17-12-23(11-16(17)10-22-6-2-1-3-7-22)19(25)15-8-20-18(21-9-15)14-4-5-14/h8-9,14,16-17,24H,1-7,10-13H2/t16-,17-/m1/s1
• InChIKey: OVPMQTCRIYJBES-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2-cyclopropyl-5-pyrimidinyl)carbonyl]-4-(1-piperidinylmethyl)-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): -2.971181
• LogD (pH = 7.4): -1.4301473
• Log P: 0.42124495
• 摩尔折射率: 97.6305 cm^3
• 极化性: 37.0512 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: -0.71
• LOG S: -2.42
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5