methyl 4-({[(3R,5S)-5-(ethylcarbamoyl)-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase编号: 664242
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1ccc(C(=O)OC)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCC)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H38N4O3/c1-4-12-27-13-10-21(11-14-27)28-17-20(15-22(28)23(29)25-5-2)26-16-18-6-8-19(9-7-18)24(30)31-3/h6-9,20-22,26H,4-5,10-17H2,1-3H3,(H,25,29)/t20-,22+/m1/s1
• InChIKey: NVJLUMIOVGDLQY-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(3R,5S)-5-(ethylcarbamoyl)-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[(3R,5S)-5-(ethylcarbamoyl)-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]amino}methyl)benzoate
• 别名: methyl 4-({[(3R,5S)-5-[(ethylamino)carbonyl]-1-(1-propyl-4-piperidinyl)-3-pyrrolidinyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 15.549256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.577211
• LogD (pH = 7.4): -1.8734152
• Log P: 1.8715354
• 摩尔折射率: 123.9381 cm^3
• 极化性: 48.539337 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.38
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6