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

• ChemBase编号: 711343
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[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)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-24(2)20-13-25(12-17(20)15-8-10-16(28-3)11-9-15)21(27)14-26-22-18-6-4-5-7-19(18)23-26/h4-11,17,20H,12-14H2,1-3H3/t17-,20+/m0/s1
• InChIKey: PVOSSAMIYMMODF-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8505123
• LogD (pH = 7.4): 0.90022576
• Log P: 2.0272787
• 摩尔折射率: 118.8567 cm^3
• 极化性: 42.61719 Å^3
• 极化表面积: 63.49 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: 2.8
• LOG S: -4.36
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5