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

• ChemBase编号: 562318
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)c2c(OCCC)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: CCCOc1ccccc1C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C22H34N2O3/c1-2-13-27-21-10-6-5-9-20(21)22(26)24-15-18(19(16-24)17-25)14-23-11-7-3-4-8-12-23/h5-6,9-10,18-19,25H,2-4,7-8,11-17H2,1H3/t18-,19-/m1/s1
• InChIKey: UPNZHLWOJYSTSQ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2-propoxybenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2-propoxybenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(2-propoxybenzoyl)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): -1.0884825
• LogD (pH = 7.4): 0.017076578
• Log P: 2.342078
• 摩尔折射率: 109.2794 cm^3
• 极化性: 42.148594 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: 2.56
• LOG S: -4.12
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7