4-{3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 343441
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H28N2O2/c1-19(2,23)9-8-13-4-3-5-15(10-13)18(22)21-11-16(14-6-7-14)17(20)12-21/h3-5,10,14,16-17,23H,6-9,11-12,20H2,1-2H3/t16-,17+/m1/s1
• InChIKey: QXHQHGDRGQOIIG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}phenyl)-2-methylbutan-2-ol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1463008
• LogD (pH = 7.4): -0.141803
• Log P: 1.8326735
• 摩尔折射率: 92.4389 cm^3
• 极化性: 35.868027 Å^3
• 极化表面积: 66.56 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: 3
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.25
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 5