(3R,4R)-3-cyclobutyl-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 647859
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: N1(C(=O)C2CCN(CC2)CCOC)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C18H32N2O3/c1-14-12-20(13-18(14,22)16-4-3-5-16)17(21)15-6-8-19(9-7-15)10-11-23-2/h14-16,22H,3-13H2,1-2H3/t14-,18+/m1/s1
• InChIKey: VMHFTDAUIJKNTF-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-{[1-(2-methoxyethyl)-4-piperidinyl]carbonyl}-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.279296
• LogD (pH = 7.4): -0.5726885
• Log P: 0.7430522
• 摩尔折射率: 90.737 cm^3
• 极化性: 35.74861 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.33
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5