1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(3,4-difluorophenyl)propan-1-one

• ChemBase编号: 790571
• 分子式: C16H20F2N2O
• 平均质量: 294.3396064
• 单一同位素质量: 294.15436971
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCc1cc(c(cc1)F)F
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N2O/c17-13-5-1-10(7-14(13)18)2-6-16(21)20-8-12(11-3-4-11)15(19)9-20/h1,5,7,11-12,15H,2-4,6,8-9,19H2/t12-,15+/m1/s1
• InChIKey: FDXJVVPEHNAXRM-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(3,4-difluorophenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(3,4-difluorophenyl)propan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[3-(3,4-difluorophenyl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.0992379
• LogD (pH = 7.4): -0.09503008
• Log P: 1.8797796
• 摩尔折射率: 76.2952 cm^3
• 极化性: 29.380836 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2

Provided by Chembridge

• 质子供体: 1
• Log P: 2.04
• LOG S: -3.09
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2