3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 559863
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)CCC(=O)N1CCC(CC1)C)C)O
• Canonical SMILES: CC1CCN(CC1)C(=O)CCN1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C17H30N2O2/c1-13-5-9-19(10-6-13)16(20)7-8-18-11-14(2)17(21,12-18)15-3-4-15/h13-15,21H,3-12H2,1-2H3/t14-,17+/m1/s1
• InChIKey: LRPKXQBGCCXZEC-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3171988
• LogD (pH = 7.4): -1.2758193
• Log P: 1.1247296
• 摩尔折射率: 84.1852 cm^3
• 极化性: 33.207626 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: 2.03
• LOG S: -3.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4