methyl 4-({[(3S,5S)-1-{[4-(diethylamino)phenyl]methyl}-5-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase编号: 745382
• 分子式: C31H39N5O3
• 平均质量: 529.67306
• 单一同位素质量: 529.30529013
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(C(=O)OC)cc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1ccc(cc1)C(=O)OC)CC
• InChI: InChI=1S/C31H39N5O3/c1-4-35(5-2)28-14-10-24(11-15-28)21-36-22-27(33-19-23-8-12-26(13-9-23)31(38)39-3)17-29(36)30(37)34-20-25-7-6-16-32-18-25/h6-16,18,27,29,33H,4-5,17,19-22H2,1-3H3,(H,34,37)/t27-,29-/m0/s1
• InChIKey: NIQCSYHJXPCEPI-YTMVLYRLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(3S,5S)-1-{[4-(diethylamino)phenyl]methyl}-5-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[(3S,5S)-1-{[4-(diethylamino)phenyl]methyl}-5-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate
• 别名: methyl 4-{[((3S,5S)-1-[4-(diethylamino)benzyl]-5-{[(3-pyridinylmethyl)amino]carbonyl}-3-pyrrolidinyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.954363
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.078258865
• LogD (pH = 7.4): 2.056558
• Log P: 3.6615245
• 摩尔折射率: 155.4599 cm^3
• 极化性: 59.803673 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.31
• LOG S: -5.04
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 9