methyl 3-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-4-methoxybenzoate

• ChemBase编号: 731468
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(Cc2cc(C(=O)OC)ccc2OC)C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cc(ccc1OC)C(=O)OC
• InChI: InChI=1S/C19H30N2O3/c1-6-7-15-11-21(13-17(15)20(2)3)12-16-10-14(19(22)24-5)8-9-18(16)23-4/h8-10,15,17H,6-7,11-13H2,1-5H3/t15-,17-/m1/s1
• InChIKey: YSQBVOVKDIXNQL-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-4-methoxybenzoate
• IUPAC传统名: methyl 3-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-4-methoxybenzoate
• 别名: methyl 3-{[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]methyl}-4-methoxybenzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4428969
• LogD (pH = 7.4): 0.7806264
• Log P: 3.0957556
• 摩尔折射率: 97.2933 cm^3
• 极化性: 37.999928 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.24
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8