(3S,4R)-N,N-dimethyl-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 853095
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)C)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C)C
• InChI: InChI=1S/C19H32N4O/c1-12(2)8-15-9-17(21-14(5)20-15)19(24)23-10-16(13(3)4)18(11-23)22(6)7/h9,12-13,16,18H,8,10-11H2,1-7H3/t16-,18+/m0/s1
• InChIKey: NZVXQAZFMIAGGJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(6-isobutyl-2-methylpyrimidin-4-yl)carbonyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36422256
• LogD (pH = 7.4): 1.2644882
• Log P: 2.9393504
• 摩尔折射率: 98.3662 cm^3
• 极化性: 37.80247 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5