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

• ChemBase编号: 520894
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: N1(C(=O)C2CCOCC2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)C1CCOCC1
• InChI: InChI=1S/C18H33N3O3/c1-19-5-2-6-20(8-7-19)11-16-12-21(13-17(16)14-22)18(23)15-3-9-24-10-4-15/h15-17,22H,2-14H2,1H3/t16-,17-/m1/s1
• InChIKey: VTVBRXBGNCHIAY-IAGOWNOFSA-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-(oxane-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.839426
• LogD (pH = 7.4): -3.2991376
• Log P: -1.2006052
• 摩尔折射率: 95.7963 cm^3
• 极化性: 37.277203 Å^3
• 极化表面积: 56.25 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: -1.03
• LOG S: -2.11
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4