2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 549244
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O3/c1-15-4-7-17(8-5-15)18-12-24(13-19(18)23(2)3)22(25)11-16-6-9-20-21(10-16)27-14-26-20/h4-10,18-19H,11-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: MKOVYNQWCBXXRT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-(1,3-benzodioxol-5-ylacetyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.05772254
• LogD (pH = 7.4): 1.8009952
• Log P: 2.9680324
• 摩尔折射率: 104.8864 cm^3
• 极化性: 40.88469 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.16
• LOG S: -4.57
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4