methyl 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-(cyclobutylmethoxy)benzoate

• ChemBase编号: 557763
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C(=O)c1cc(OCC2CCC2)cc(c1)C(=O)OC
• InChI: InChI=1S/C19H26N2O4/c1-24-19(23)16-7-15(18(22)21-6-5-14(10-20)11-21)8-17(9-16)25-12-13-3-2-4-13/h7-9,13-14H,2-6,10-12,20H2,1H3
• InChIKey: VZVUYFBILJZBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-(cyclobutylmethoxy)benzoate
• IUPAC传统名: methyl 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-(cyclobutylmethoxy)benzoate
• 别名: methyl 3-{[3-(aminomethyl)-1-pyrrolidinyl]carbonyl}-5-(cyclobutylmethoxy)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3982774
• LogD (pH = 7.4): -0.68399537
• Log P: 1.6109564
• 摩尔折射率: 95.4613 cm^3
• 极化性: 36.756386 Å^3
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.54
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 7