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

• ChemBase编号: 565159
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)c2cc(OC)ccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C18H26N2O4/c1-23-17-4-2-3-14(9-17)18(22)20-11-15(16(12-20)13-21)10-19-5-7-24-8-6-19/h2-4,9,15-16,21H,5-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: RGQYNDZFZQOVGP-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6766294
• LogD (pH = 7.4): -0.23430116
• Log P: -0.0506876
• 摩尔折射率: 92.3383 cm^3
• 极化性: 35.492443 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: -0.43
• LOG S: -2.58
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5