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

• ChemBase编号: 410728
• 分子式: C17H32N4O3
• 平均质量: 340.46098
• 单一同位素质量: 340.2474409
• SMILES: N1(C(=O)N2CCOCC2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H32N4O3/c1-18-3-2-4-19(6-5-18)11-15-12-21(13-16(15)14-22)17(23)20-7-9-24-10-8-20/h15-16,22H,2-14H2,1H3/t15-,16-/m1/s1
• InChIKey: HBVKEELWUZWKDO-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-(morpholine-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(4-morpholinylcarbonyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.357993
• LogD (pH = 7.4): -3.8079586
• Log P: -1.7263049
• 摩尔折射率: 94.5902 cm^3
• 极化性: 36.585644 Å^3
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.91
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 3