3-cyclopropyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 726927
• 分子式: C16H28N2O2
• 平均质量: 280.40572
• 单一同位素质量: 280.21507815
• SMILES: N1(C(=O)CCC2CC2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CCC1CC1
• InChI: InChI=1S/C16H28N2O2/c19-12-15-11-18(16(20)6-5-13-3-4-13)10-14(15)9-17-7-1-2-8-17/h13-15,19H,1-12H2/t14-,15-/m1/s1
• InChIKey: OEFJSIBEEVSKLV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-cyclopropyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-(3-cyclopropylpropanoyl)-4-(1-pyrrolidinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0787647
• LogD (pH = 7.4): -1.7473745
• Log P: 0.2900735
• 摩尔折射率: 80.2464 cm^3
• 极化性: 31.367065 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6