2-cyclobutyl-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 776503
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: N1(C(=O)CC2CCC2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CC1CCC1
• InChI: InChI=1S/C18H33N3O2/c1-19-6-3-7-20(9-8-19)11-16-12-21(13-17(16)14-22)18(23)10-15-4-2-5-15/h15-17,22H,2-14H2,1H3/t16-,17-/m1/s1
• InChIKey: YPRIZMGVICWDLI-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclobutyl-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-(cyclobutylacetyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8474648
• LogD (pH = 7.4): -2.307177
• Log P: -0.20864463
• 摩尔折射率: 93.6209 cm^3
• 极化性: 36.57614 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.11
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5