1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 353459
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H27N5O2/c1-13-20-18(22-21-13)9-10-19(25)24-11-16(17(12-24)23(2)3)14-5-7-15(26-4)8-6-14/h5-8,16-17H,9-12H2,1-4H3,(H,20,21,22)/t16-,17+/m0/s1
• InChIKey: ZCIZUIARUFZBCD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 9.221584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6716262
• LogD (pH = 7.4): 0.101238675
• Log P: 0.88698643
• 摩尔折射率: 102.0538 cm^3
• 极化性: 38.711105 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.37
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6