(3R,4S)-4-cyclopropyl-1-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 648852
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)oc2c(c1C)ccc(c2OCC)OCC
• Canonical SMILES: CCOc1c(OCC)ccc2c1oc(c2C)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C21H28N2O4/c1-4-25-17-9-8-14-12(3)18(27-19(14)20(17)26-5-2)21(24)23-10-15(13-6-7-13)16(22)11-23/h8-9,13,15-16H,4-7,10-11,22H2,1-3H3/t15-,16+/m1/s1
• InChIKey: NSEBETZFAKCJTB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(6,7-diethoxy-3-methyl-1-benzofuran-2-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81850886
• LogD (pH = 7.4): 0.18601845
• Log P: 2.160461
• 摩尔折射率: 103.3934 cm^3
• 极化性: 40.992676 Å^3
• 极化表面积: 77.93 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: 1
• Log P: 1.69
• LOG S: -3.36
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 6