(3R,4R)-3-cyclopropyl-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 711966
• 分子式: C15H25NO3
• 平均质量: 267.3639
• 单一同位素质量: 267.18344367
• SMILES: N1(C(=O)C2(COC)CCC2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C15H25NO3/c1-11-8-16(9-15(11,18)12-4-5-12)13(17)14(10-19-2)6-3-7-14/h11-12,18H,3-10H2,1-2H3/t11-,15+/m1/s1
• InChIKey: PAMCJSCTCVRZPF-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.93441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.001567
• LogD (pH = 7.4): 1.0015676
• Log P: 1.0015677
• 摩尔折射率: 72.3933 cm^3
• 极化性: 28.707312 Å^3
• 极化表面积: 49.77 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: 0.57
• LOG S: -1.64
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4