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

• ChemBase编号: 435057
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C20H29ClN2O3/c1-26-19-7-6-17(21)10-18(19)20(25)23-12-15(16(13-23)14-24)11-22-8-4-2-3-5-9-22/h6-7,10,15-16,24H,2-5,8-9,11-14H2,1H3/t15-,16-/m1/s1
• InChIKey: QKVVREUNFWPGBE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(5-chloro-2-methoxybenzoyl)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): -1.3621242
• LogD (pH = 7.4): -0.24815615
• Log P: 2.0667922
• 摩尔折射率: 104.8116 cm^3
• 极化性: 40.343998 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: 2.38
• LOG S: -4.01
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5