methyl 1-{ethyl[(1-methylpyrrolidin-3-yl)methyl]carbamoyl}cyclopropane-1-carboxylate

• ChemBase编号: 472885
• 分子式: C14H24N2O3
• 平均质量: 268.35196
• 单一同位素质量: 268.17869264
• SMILES: C1(C(=O)N(CC2CN(CC2)C)CC)(CC1)C(=O)OC
• Canonical SMILES: CCN(C(=O)C1(CC1)C(=O)OC)CC1CCN(C1)C
• InChI: InChI=1S/C14H24N2O3/c1-4-16(10-11-5-8-15(2)9-11)12(17)14(6-7-14)13(18)19-3/h11H,4-10H2,1-3H3
• InChIKey: ZFKWIQRYLOOFNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{ethyl[(1-methylpyrrolidin-3-yl)methyl]carbamoyl}cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-{ethyl[(1-methylpyrrolidin-3-yl)methyl]carbamoyl}cyclopropane-1-carboxylate
• 别名: methyl 1-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}carbonyl)cyclopropanecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6367216
• LogD (pH = 7.4): -1.0153255
• Log P: 0.5316639
• 摩尔折射率: 72.9637 cm^3
• 极化性: 28.577978 Å^3
• 极化表面积: 49.85 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: 0.16
• LOG S: -2.6
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6