N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 821507
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)COC)C1CC1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H26N2O2/c1-23-12-19(22)20-18-11-21(10-17(18)13-6-7-13)16-8-14-4-2-3-5-15(14)9-16/h2-5,13,16-18H,6-12H2,1H3,(H,20,22)/t17-,18+/m1/s1
• InChIKey: NMDZFCWDRZVOQG-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)-3-pyrrolidinyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.4699135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4799352
• LogD (pH = 7.4): -0.05283032
• Log P: 1.8460879
• 摩尔折射率: 90.5129 cm^3
• 极化性: 35.35204 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.31
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5