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

• ChemBase编号: 767061
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)c2ncccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccccn1
• InChI: InChI=1S/C18H28N4O2/c1-20-7-4-8-21(10-9-20)11-15-12-22(13-16(15)14-23)18(24)17-5-2-3-6-19-17/h2-3,5-6,15-16,23H,4,7-14H2,1H3/t15-,16-/m1/s1
• InChIKey: VMMABJFAIQWTQB-HZPDHXFCSA-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-(pyridine-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2-pyridinylcarbonyl)-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): -4.216128
• LogD (pH = 7.4): -2.6536343
• Log P: -0.59925866
• 摩尔折射率: 95.1872 cm^3
• 极化性: 36.583797 Å^3
• 极化表面积: 59.91 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: -1.36
• LOG S: -1.77
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4