(3R,4R)-3-cyclopropyl-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 411554
• 分子式: C16H22FNO2
• 平均质量: 279.3497832
• 单一同位素质量: 279.16345717
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)Cc1c(ccc(c1)OC)F)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]([C@](C1)(O)C1CC1)C)F
• InChI: InChI=1S/C16H22FNO2/c1-11-8-18(10-16(11,19)13-3-4-13)9-12-7-14(20-2)5-6-15(12)17/h5-7,11,13,19H,3-4,8-10H2,1-2H3/t11-,16+/m1/s1
• InChIKey: JPHBVBKYQVSOBH-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-(2-fluoro-5-methoxybenzyl)-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.953607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46133122
• LogD (pH = 7.4): 1.3022412
• Log P: 2.3414426
• 摩尔折射率: 76.3872 cm^3
• 极化性: 29.764366 Å^3
• 极化表面积: 32.7 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: 2.24
• LOG S: -2.14
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4