[(3R,4R)-1-(3,5-dimethoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 652464
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(=O)c2cc(cc(c2)OC)OC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C19H28N2O5/c1-24-17-7-14(8-18(9-17)25-2)19(23)21-11-15(16(12-21)13-22)10-20-3-5-26-6-4-20/h7-9,15-16,22H,3-6,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: NDWPFOMAOPDHRH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,5-dimethoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,5-dimethoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(3,5-dimethoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8255787
• LogD (pH = 7.4): -0.38887322
• Log P: -0.20835887
• 摩尔折射率: 98.8015 cm^3
• 极化性: 38.029465 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.18
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6