(3S,4S)-1-(4-methoxybenzoyl)-4-[methyl(oxan-4-ylmethyl)amino]pyrrolidin-3-ol

• ChemBase编号: 714624
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@@H]([C@H](C1)O)N(CC1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)O)N(CC1CCOCC1)C
• InChI: InChI=1S/C19H28N2O4/c1-20(11-14-7-9-25-10-8-14)17-12-21(13-18(17)22)19(23)15-3-5-16(24-2)6-4-15/h3-6,14,17-18,22H,7-13H2,1-2H3/t17-,18-/m0/s1
• InChIKey: WNUIZFQMMYCEBB-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-methoxybenzoyl)-4-[methyl(oxan-4-ylmethyl)amino]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-methoxybenzoyl)-4-[methyl(oxan-4-ylmethyl)amino]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-methoxybenzoyl)-4-[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4545176
• LogD (pH = 7.4): -0.9334495
• Log P: 0.8119055
• 摩尔折射率: 96.3693 cm^3
• 极化性: 37.328674 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.58
• LOG S: -1.69
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4