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

• ChemBase编号: 548409
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C18H25ClN2O3/c1-13-2-3-14(8-17(13)19)18(23)21-10-15(16(11-21)12-22)9-20-4-6-24-7-5-20/h2-3,8,15-16,22H,4-7,9-12H2,1H3/t15-,16-/m1/s1
• InChIKey: KKNMPYBQTHNHLH-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41132343
• LogD (pH = 7.4): 1.0372925
• Log P: 1.2244498
• 摩尔折射率: 95.7211 cm^3
• 极化性: 36.615864 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4