1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-3-(1-methylpiperidin-4-yl)propan-1-one

• ChemBase编号: 405048
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)CCC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C17H32N2O2/c1-13(2)17(21)12-19(11-14(17)3)16(20)6-5-15-7-9-18(4)10-8-15/h13-15,21H,5-12H2,1-4H3/t14-,17-/m1/s1
• InChIKey: WYKXRYDWAJYICE-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-3-(1-methylpiperidin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-3-(1-methylpiperidin-4-yl)propan-1-one
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[3-(1-methyl-4-piperidinyl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9275081
• LogD (pH = 7.4): -0.5988351
• Log P: 1.442355
• 摩尔折射率: 86.0708 cm^3
• 极化性: 33.935722 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.7
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4