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

• ChemBase编号: 586439
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c1(ncc(s1)CN1C[C@H]([C@@H](C1)N(C)C)C(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C20H29N3OS/c1-14(2)17-12-23(13-18(17)22(3)4)11-15-10-21-20(25-15)16-8-6-7-9-19(16)24-5/h6-10,14,17-18H,11-13H2,1-5H3/t17-,18+/m0/s1
• InChIKey: PJLDHIFZRTUUED-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(2-methoxyphenyl)-1,3-thiazol-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)-1,3-thiazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-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): -0.0436444
• LogD (pH = 7.4): 1.3092442
• Log P: 3.7507315
• 摩尔折射率: 115.3097 cm^3
• 极化性: 41.65432 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.87
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6