1-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 751111
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C17H32N2O3/c1-4-7-18-8-5-14(6-9-18)10-17(21)19-11-15(20)16(12-19)22-13(2)3/h13-16,20H,4-12H2,1-3H3/t15-,16-/m0/s1
• InChIKey: YCOLLNXDJOLIRU-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
• 别名: (3S*,4S*)-4-isopropoxy-1-[(1-propylpiperidin-4-yl)acetyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.770981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3845932
• LogD (pH = 7.4): -0.9864997
• Log P: 0.95593613
• 摩尔折射率: 87.7079 cm^3
• 极化性: 34.634075 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.97
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6