(3S,4R)-1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 557723
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(c2c(OC)cccc2)nc1)N(C)C)C(C)C
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)18-13-25(14-19(18)24(3)4)12-16-10-22-21(23-11-16)17-8-6-7-9-20(17)26-5/h6-11,15,18-19H,12-14H2,1-5H3/t18-,19+/m0/s1
• InChIKey: DRXLLNGQABIPRS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.54804134
• LogD (pH = 7.4): 0.8892162
• Log P: 3.3047595
• 摩尔折射率: 117.291 cm^3
• 极化性: 42.10723 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.04
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6