(3R,4R)-3-cyclopropyl-4-methyl-1-[1-(morpholin-4-yl)cyclohexanecarbonyl]pyrrolidin-3-ol

• ChemBase编号: 790312
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(C(=O)C2(N3CCOCC3)CCCCC2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C19H32N2O3/c1-15-13-20(14-19(15,23)16-5-6-16)17(22)18(7-3-2-4-8-18)21-9-11-24-12-10-21/h15-16,23H,2-14H2,1H3/t15-,19+/m1/s1
• InChIKey: FMZURCYLTCJCRH-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[1-(morpholin-4-yl)cyclohexanecarbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-[1-(morpholin-4-yl)cyclohexanecarbonyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[(1-morpholin-4-ylcyclohexyl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.934342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3262779
• LogD (pH = 7.4): 1.4787321
• Log P: 1.5592489
• 摩尔折射率: 92.9237 cm^3
• 极化性: 36.863262 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3