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

• ChemBase编号: 651397
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C19H31N5O2/c1-14-9-18(21-15(2)20-14)19(26)24-11-16(17(12-24)13-25)10-23-6-4-5-22(3)7-8-23/h9,16-17,25H,4-8,10-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: AGFIBDHJKIACCU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.313923
• LogD (pH = 7.4): -2.6535408
• Log P: -0.60102665
• 摩尔折射率: 103.2243 cm^3
• 极化性: 39.23129 Å^3
• 极化表面积: 72.8 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: 6
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.15
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4