1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 629443
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C21H30N4O2/c1-16-22-11-13-24(16)12-5-6-21(26)25-14-19(20(15-25)23(2)3)17-7-9-18(27-4)10-8-17/h7-11,13,19-20H,5-6,12,14-15H2,1-4H3/t19-,20+/m0/s1
• InChIKey: ULDXVMHWUFNZSC-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6228464
• LogD (pH = 7.4): -0.10427287
• Log P: 1.267886
• 摩尔折射率: 107.0651 cm^3
• 极化性: 41.437195 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.94
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7