1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 657216
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H32N4O/c1-15-7-9-18(10-8-15)20-13-26(14-21(20)24(4)5)22(27)12-11-19-16(2)23-25(6)17(19)3/h7-10,20-21H,11-14H2,1-6H3/t20-,21+/m0/s1
• InChIKey: OJAFQJLBLMINIP-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3646767
• LogD (pH = 7.4): 1.3810829
• Log P: 2.5481591
• 摩尔折射率: 122.3651 cm^3
• 极化性: 42.362534 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5