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

• ChemBase编号: 365013
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H26N2O3/c1-15-3-6-18(7-4-15)19-13-24(14-20(19)23-16(2)25)12-17-5-8-21-22(11-17)27-10-9-26-21/h3-8,11,19-20H,9-10,12-14H2,1-2H3,(H,23,25)/t19-,20+/m0/s1
• InChIKey: QBSWHRGCQJYYBK-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.407254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14832477
• LogD (pH = 7.4): 1.6253631
• Log P: 2.5243888
• 摩尔折射率: 105.0709 cm^3
• 极化性: 40.886436 Å^3
• 极化表面积: 50.8 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: 2.78
• LOG S: -4.25
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4