(3R,4R)-3-cyclopropyl-4-methyl-1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-ol

• ChemBase编号: 761045
• 分子式: C17H32N2O
• 平均质量: 280.44878
• 单一同位素质量: 280.25146365
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)CC(N1CCCCC1)(C)C)C)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)CC(N1CCCCC1)(C)C
• InChI: InChI=1S/C17H32N2O/c1-14-11-18(13-17(14,20)15-7-8-15)12-16(2,3)19-9-5-4-6-10-19/h14-15,20H,4-13H2,1-3H3/t14-,17+/m1/s1
• InChIKey: QOCWTDQBJXXYFO-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[2-methyl-2-(1-piperidinyl)propyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.958158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.174525
• LogD (pH = 7.4): -0.86075866
• Log P: 2.1981013
• 摩尔折射率: 84.3131 cm^3
• 极化性: 33.537937 Å^3
• 极化表面积: 26.71 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: 2.82
• LOG S: -2.65
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4