(3S,4R)-N,N-dimethyl-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 703806
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)C)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C22H30N4O/c1-14(2)21-23-11-18(16(4)24-21)22(27)26-12-19(20(13-26)25(5)6)17-9-7-15(3)8-10-17/h7-11,14,19-20H,12-13H2,1-6H3/t19-,20+/m0/s1
• InChIKey: QWUFHJLJYYVKQN-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34767693
• LogD (pH = 7.4): 2.122416
• Log P: 3.289513
• 摩尔折射率: 110.1497 cm^3
• 极化性: 41.79456 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: 1.9
• LOG S: -3.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4