[(3R,4R)-4-(azepan-1-ylmethyl)-1-(4-chloro-2-methylbenzoyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 723244
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C20H29ClN2O2/c1-15-10-18(21)6-7-19(15)20(25)23-12-16(17(13-23)14-24)11-22-8-4-2-3-5-9-22/h6-7,10,16-17,24H,2-5,8-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: ODSWWTFZKYOVMA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(4-chloro-2-methylbenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(4-chloro-2-methylbenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(4-chloro-2-methylbenzoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6971644
• LogD (pH = 7.4): 0.3843848
• Log P: 2.737885
• 摩尔折射率: 103.3896 cm^3
• 极化性: 39.58292 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4