N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 771380
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1oc2c(c1C)ccc(c2)C)C(C)C
• InChI: InChI=1S/C19H26N2O3/c1-11(2)21-9-15(17(10-21)23-5)20-19(22)18-13(4)14-7-6-12(3)8-16(14)24-18/h6-8,11,15,17H,9-10H2,1-5H3,(H,20,22)/t15-,17-/m0/s1
• InChIKey: SYMGFNDPTSALCE-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.138035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6023129
• LogD (pH = 7.4): 2.3250554
• Log P: 2.8465908
• 摩尔折射率: 94.4355 cm^3
• 极化性: 37.295105 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.19
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4