(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 777911
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc2c(OCCO2)cc1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H28N2O3/c1-23(2)20-15-24(14-19(20)17-5-7-18(25-3)8-6-17)13-16-4-9-21-22(12-16)27-11-10-26-21/h4-9,12,19-20H,10-11,13-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: JWWFBEORQQILBY-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6710425
• LogD (pH = 7.4): 0.8481955
• Log P: 2.8500779
• 摩尔折射率: 107.1184 cm^3
• 极化性: 41.883915 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.06
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5