(5-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-2-(propan-2-yloxy)phenyl)methanol

• ChemBase编号: 749202
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)Cc1cc(c(OC(C)C)cc1)CO
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C18H28N2O2/c1-12(2)22-18-6-3-13(7-15(18)11-21)8-20-9-16(14-4-5-14)17(19)10-20/h3,6-7,12,14,16-17,21H,4-5,8-11,19H2,1-2H3/t16-,17+/m1/s1
• InChIKey: OHAAOTSGILVPQF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (5-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-2-(propan-2-yloxy)phenyl)methanol
• IUPAC传统名: (5-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-2-isopropoxyphenyl)methanol
• 别名: (5-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]methyl}-2-isopropoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.671678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.576053
• LogD (pH = 7.4): -0.64781445
• Log P: 1.661408
• 摩尔折射率: 89.3274 cm^3
• 极化性: 35.313995 Å^3
• 极化表面积: 58.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -1.69
• 极化表面积: 58.72 Å^2
• 可自由旋转的化学键: 6