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

• ChemBase编号: 668161
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: N1(C(=O)c2cc(c(cc2)OCCC)Cl)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: CCCOc1ccc(cc1Cl)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C20H29ClN2O3/c1-2-9-26-19-6-5-15(10-18(19)21)20(25)23-12-16(17(13-23)14-24)11-22-7-3-4-8-22/h5-6,10,16-17,24H,2-4,7-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: UVOREFQSSLCTTO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-chloro-4-propoxybenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-chloro-4-propoxybenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(3-chloro-4-propoxybenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]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): -1.3074411
• LogD (pH = 7.4): 0.03537344
• Log P: 2.0569854
• 摩尔折射率: 104.8822 cm^3
• 极化性: 40.367687 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.05
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7