(3R,4S)-4-cyclopropyl-1-(2-phenylpyrimidine-5-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 554028
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: N1(C(=O)c2cnc(nc2)c2ccccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c19-16-11-22(10-15(16)12-6-7-12)18(23)14-8-20-17(21-9-14)13-4-2-1-3-5-13/h1-5,8-9,12,15-16H,6-7,10-11,19H2/t15-,16+/m1/s1
• InChIKey: CCHQLZYSFFHNIC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(2-phenylpyrimidine-5-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(2-phenylpyrimidine-5-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(2-phenylpyrimidin-5-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5858741
• LogD (pH = 7.4): -0.43997934
• Log P: 1.5474181
• 摩尔折射率: 99.2854 cm^3
• 极化性: 34.613316 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.97
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3