1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase编号: 833476
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)CCCN1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CCCN1CCOCC1
• InChI: InChI=1S/C16H28N2O3/c1-13-11-18(12-16(13,20)14-4-5-14)15(19)3-2-6-17-7-9-21-10-8-17/h13-14,20H,2-12H2,1H3/t13-,16+/m1/s1
• InChIKey: HIJJLZPNOYXMFG-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[4-(4-morpholinyl)butanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6407343
• LogD (pH = 7.4): -0.1534389
• Log P: 0.057505183
• 摩尔折射率: 81.3241 cm^3
• 极化性: 32.07293 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: -0.03
• LOG S: -2.65
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5