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

• ChemBase编号: 781688
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1(c2ncccn2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1ncccn1
• InChI: InChI=1S/C16H27N5O/c1-19-6-3-7-20(9-8-19)10-14-11-21(12-15(14)13-22)16-17-4-2-5-18-16/h2,4-5,14-15,22H,3,6-13H2,1H3/t14-,15-/m1/s1
• InChIKey: DMYSTWPMADXYDG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2-pyrimidinyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.817804
• LogD (pH = 7.4): -2.24807
• Log P: -0.20210947
• 摩尔折射率: 89.8832 cm^3
• 极化性: 33.992046 Å^3
• 极化表面积: 55.73 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: 0.16
• LOG S: -0.56
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4