(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 679716
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)c2cc(no2)CC(C)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C21H29N3O3/c1-14(2)10-16-11-20(27-22-16)21(25)24-12-18(19(13-24)23(3)4)15-6-8-17(26-5)9-7-15/h6-9,11,14,18-19H,10,12-13H2,1-5H3/t18-,19+/m0/s1
• InChIKey: FYCWKOQMWMBHHG-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-(4-methoxyphenyl)-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): -0.33582193
• LogD (pH = 7.4): 1.4149982
• Log P: 2.5415812
• 摩尔折射率: 106.1776 cm^3
• 极化性: 40.39995 Å^3
• 极化表面积: 58.81 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: 1.28
• LOG S: -3.0
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6