(3R,4S)-4-cyclopropyl-1-(2-cyclopropylpyrimidine-5-carbonyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 852028
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cnc(nc1)C1CC1)C
• InChI: InChI=1S/C17H24N4O/c1-20(2)15-10-21(9-14(15)11-3-4-11)17(22)13-7-18-16(19-8-13)12-5-6-12/h7-8,11-12,14-15H,3-6,9-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: AQWGECBNBMDAKJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(2-cyclopropylpyrimidine-5-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(2-cyclopropylpyrimidine-5-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(2-cyclopropyl-5-pyrimidinyl)carbonyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0839572
• LogD (pH = 7.4): -0.45495853
• Log P: 1.2191323
• 摩尔折射率: 85.9672 cm^3
• 极化性: 32.739502 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.34
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4