(3S,5S)-1-methyl-5-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 526970
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)[C@H]2N(C[C@H](C2)N)C)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CC(C1)Oc1cccc(c1)C)C
• InChI: InChI=1S/C16H23N3O2/c1-11-4-3-5-13(6-11)21-14-9-19(10-14)16(20)15-7-12(17)8-18(15)2/h3-6,12,14-15H,7-10,17H2,1-2H3/t12-,15-/m0/s1
• InChIKey: WTYGHFOGTQUMMZ-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-methyl-5-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-1-methyl-5-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-3-amine
• 别名: (3S,5S)-1-methyl-5-{[3-(3-methylphenoxy)azetidin-1-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4930263
• LogD (pH = 7.4): -1.2298511
• Log P: 0.7174498
• 摩尔折射率: 81.2446 cm^3
• 极化性: 32.146687 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.87
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 3