[(3R,4R)-1-(5-fluoro-2-methoxybenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 586874
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)c2c(ccc(c2)F)OC)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C18H25FN2O3/c1-24-17-5-4-15(19)8-16(17)18(23)21-10-13(14(11-21)12-22)9-20-6-2-3-7-20/h4-5,8,13-14,22H,2-3,6-7,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: AAHFDZFWVCOHET-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-fluoro-2-methoxybenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-fluoro-2-methoxybenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5-fluoro-2-methoxybenzoyl)-4-(1-pyrrolidinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.635153
• LogD (pH = 7.4): -1.2610762
• Log P: 0.7163122
• 摩尔折射率: 91.0212 cm^3
• 极化性: 34.48299 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.24
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5