N-[(3R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 340935
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCO)C1)C(C)C)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H28N2O4/c1-13(2)15-11-21(12-16(15)20-19(23)5-6-22)10-14-3-4-17-18(9-14)25-8-7-24-17/h3-4,9,13,15-16,22H,5-8,10-12H2,1-2H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: MFKYETCZDUFGAC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-isopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-[(3R*,4S*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-isopropyl-3-pyrrolidinyl]-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 15.156067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6229038
• LogD (pH = 7.4): 0.15116172
• Log P: 1.0285158
• 摩尔折射率: 95.4859 cm^3
• 极化性: 37.52536 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.36
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6