1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(pyrazin-2-yl)ethan-1-one

• ChemBase编号: 367059
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)Cc2nccnc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1cnccn1
• InChI: InChI=1S/C19H24N4O2/c1-22(2)18-13-23(19(24)10-15-11-20-8-9-21-15)12-17(18)14-4-6-16(25-3)7-5-14/h4-9,11,17-18H,10,12-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: YKGLBTKWVVHMKA-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2536085
• LogD (pH = 7.4): -0.50287277
• Log P: 0.6242117
• 摩尔折射率: 95.8557 cm^3
• 极化性: 37.38116 Å^3
• 极化表面积: 58.56 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: 0.26
• LOG S: -3.21
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5