(3R,4S)-4-cyclopropyl-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 334042
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(c(c(on1)C)COC)C(=O)N1C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C16H25N3O3/c1-10-13(9-21-4)15(17-22-10)16(20)19-7-12(11-5-6-11)14(8-19)18(2)3/h11-12,14H,5-9H2,1-4H3/t12-,14+/m1/s1
• InChIKey: YMZMNGRDPNEUHQ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-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): -2.422179
• LogD (pH = 7.4): -0.86130875
• Log P: 0.8110038
• 摩尔折射率: 85.0661 cm^3
• 极化性: 31.969862 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: -1.0
• LOG S: -1.9
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5